REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xju_1_A DATA FIRST_RESID 14 DATA SEQUENCE GLVPRGSHMS GATEAcLPAG QRKSGMNINF YQYSLKDSST YSNAAYMAYG DATA SEQUENCE YASKTKLGSV GGQTDISIDY NIPcVSSSGT FPcPQEDSYG NWGcKGMGAc DATA SEQUENCE SNSQGIAYWS TDLFGFYTTP TNVTLEMTGY FLPPQTGSYT FSFATVDDSA DATA SEQUENCE ILSVGGSIAF EccAQEQPPI TSTNFTINGI KPWDGSLPDN ITGTVYMYAG DATA SEQUENCE YYYPLKVVYS NAVAWGTLPI SVELPDGTTV SDNFEGYVYS FDDDLSQSNc DATA SEQUENCE TIPDPSIH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.905 174.900 0.008 0.000 0.946 14 G CA 0.000 45.106 45.100 0.009 0.000 0.502 15 L N 0.916 122.142 121.223 0.005 0.000 2.197 15 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 15 L C 0.745 177.617 176.870 0.003 0.000 1.095 15 L CA 1.984 56.826 54.840 0.004 0.000 0.764 15 L CB -0.224 41.836 42.059 0.001 0.000 0.897 15 L HN 0.689 nan 8.230 nan 0.000 0.436 16 V N -4.016 115.899 119.914 0.002 0.000 3.040 16 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 16 V C -2.455 173.638 176.094 -0.001 0.000 1.115 16 V CA -1.830 60.469 62.300 -0.002 0.000 0.998 16 V CB 0.686 32.503 31.823 -0.009 0.000 1.042 16 V HN -0.014 nan 8.190 nan 0.000 0.433 17 P HA 0.379 nan 4.420 nan 0.000 0.272 17 P C 0.765 178.053 177.300 -0.019 0.000 1.223 17 P CA 0.064 63.160 63.100 -0.007 0.000 0.784 17 P CB 0.916 32.612 31.700 -0.007 0.000 0.923 18 R N 1.513 122.000 120.500 -0.021 0.000 2.148 18 R HA 0.194 4.534 4.340 -0.000 0.000 0.227 18 R C 1.353 177.625 176.300 -0.047 0.000 1.103 18 R CA 1.252 57.339 56.100 -0.021 0.000 0.983 18 R CB -1.521 28.777 30.300 -0.003 0.000 0.874 18 R HN 1.076 nan 8.270 nan 0.000 0.451 19 G N -1.230 107.521 108.800 -0.081 0.000 2.692 19 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 19 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 19 G C -0.182 174.616 174.900 -0.171 0.000 1.243 19 G CA -0.254 44.784 45.100 -0.103 0.000 0.782 19 G HN 0.871 nan 8.290 nan 0.000 0.625 20 S N 1.041 116.649 115.700 -0.153 0.000 2.549 20 S HA 0.298 4.768 4.470 -0.000 0.000 0.286 20 S C 0.667 175.172 174.600 -0.158 0.000 1.314 20 S CA 0.019 58.097 58.200 -0.203 0.000 1.062 20 S CB 0.194 63.346 63.200 -0.079 0.000 0.865 20 S HN 0.672 nan 8.310 nan 0.000 0.498 21 H N 2.430 121.492 119.070 -0.012 0.000 2.897 21 H HA 0.066 4.622 4.556 -0.001 0.000 0.347 21 H C 0.773 176.098 175.328 -0.005 0.000 1.068 21 H CA -0.178 55.864 56.048 -0.009 0.000 1.426 21 H CB 0.122 29.878 29.762 -0.011 0.000 1.410 21 H HN 0.417 nan 8.280 nan 0.000 0.597 22 M N 1.739 121.415 119.600 0.126 0.000 2.249 22 M HA -0.281 4.199 4.480 -0.000 0.000 0.198 22 M C 0.738 177.061 176.300 0.039 0.000 0.394 22 M CA 0.840 56.178 55.300 0.063 0.000 0.427 22 M CB -2.301 30.331 32.600 0.053 0.000 1.307 22 M HN 0.909 nan 8.290 nan 0.000 0.924 23 S N -1.280 114.437 115.700 0.028 0.000 3.581 23 S HA -0.182 4.288 4.470 -0.000 0.000 0.354 23 S C 1.314 175.924 174.600 0.016 0.000 1.059 23 S CA 1.308 59.515 58.200 0.012 0.000 1.060 23 S CB -1.137 62.067 63.200 0.007 0.000 0.908 23 S HN 0.978 nan 8.310 nan 0.000 0.475 24 G N 0.167 108.981 108.800 0.022 0.000 2.650 24 G HA2 0.377 4.337 3.960 -0.000 0.000 0.214 24 G HA3 0.377 4.337 3.960 -0.000 0.000 0.214 24 G C 0.548 175.477 174.900 0.048 0.000 1.136 24 G CA 0.591 45.711 45.100 0.032 0.000 0.789 24 G HN 1.183 nan 8.290 nan 0.000 0.536 25 A N 0.394 123.244 122.820 0.051 0.000 2.462 25 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 25 A C 0.695 178.351 177.584 0.120 0.000 1.076 25 A CA 0.021 52.127 52.037 0.116 0.000 0.773 25 A CB 0.114 19.172 19.000 0.098 0.000 1.010 25 A HN 0.131 nan 8.150 nan 0.000 0.493 26 T N 2.453 117.128 114.554 0.202 0.000 2.853 26 T HA 0.146 4.496 4.350 -0.000 0.000 0.298 26 T C 0.453 175.252 174.700 0.163 0.000 0.978 26 T CA 0.234 62.456 62.100 0.205 0.000 1.152 26 T CB 0.164 69.214 68.868 0.303 0.000 0.914 26 T HN 0.725 nan 8.240 nan 0.000 0.539 27 E N 1.561 121.792 120.200 0.051 0.000 2.414 27 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 27 E C -0.099 176.414 176.600 -0.145 0.000 1.000 27 E CA -0.442 55.930 56.400 -0.047 0.000 0.914 27 E CB 0.381 30.053 29.700 -0.047 0.000 0.948 27 E HN 0.738 nan 8.360 nan 0.000 0.444 28 A N 3.285 125.930 122.820 -0.292 0.000 2.486 28 A HA 0.751 5.070 4.320 -0.000 0.000 0.277 28 A C -1.251 176.220 177.584 -0.188 0.000 1.282 28 A CA -0.656 51.105 52.037 -0.460 0.000 0.784 28 A CB 1.190 19.560 19.000 -1.050 0.000 1.350 28 A HN 0.742 nan 8.150 nan 0.000 0.454 29 c N -1.365 117.194 118.600 -0.068 0.000 3.173 29 c HA 0.685 5.255 4.570 -0.000 0.000 0.310 29 c C -0.724 173.377 174.090 0.017 0.000 1.306 29 c CA -0.501 55.828 56.329 0.001 0.000 1.426 29 c CB 0.904 43.475 42.510 0.101 0.000 1.800 29 c HN 0.671 nan 8.230 nan 0.000 0.470 30 L N 1.912 123.082 121.223 -0.089 0.000 2.529 30 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 30 L C -2.613 174.063 176.870 -0.325 0.000 1.394 30 L CA -1.111 53.651 54.840 -0.131 0.000 0.906 30 L CB 0.708 42.715 42.059 -0.087 0.000 1.170 30 L HN 0.395 nan 8.230 nan 0.000 0.501 31 P HA 0.059 nan 4.420 nan 0.000 0.268 31 P C 0.380 177.258 177.300 -0.703 0.000 1.204 31 P CA 0.073 62.643 63.100 -0.882 0.000 0.768 31 P CB 1.354 31.958 31.700 -1.826 0.000 0.842 32 A N 3.159 125.751 122.820 -0.381 0.000 2.267 32 A HA 0.353 4.672 4.320 -0.000 0.000 0.213 32 A C 1.234 178.760 177.584 -0.098 0.000 1.192 32 A CA 0.631 52.551 52.037 -0.194 0.000 0.851 32 A CB -0.570 18.361 19.000 -0.114 0.000 0.881 32 A HN 0.602 nan 8.150 nan 0.000 0.494 33 G N -0.841 107.910 108.800 -0.082 0.000 2.535 33 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 33 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 33 G C -0.096 174.926 174.900 0.203 0.000 1.350 33 G CA -0.363 44.781 45.100 0.074 0.000 1.039 33 G HN 0.256 nan 8.290 nan 0.000 0.509 34 Q N -0.177 119.706 119.800 0.139 0.000 2.286 34 Q HA 0.170 4.509 4.340 -0.000 0.000 0.267 34 Q C 0.528 176.491 176.000 -0.060 0.000 1.028 34 Q CA 0.088 55.924 55.803 0.056 0.000 0.901 34 Q CB 0.315 29.063 28.738 0.016 0.000 1.183 34 Q HN 0.443 nan 8.270 nan 0.000 0.392 35 R N 3.672 124.044 120.500 -0.213 0.000 2.390 35 R HA 0.237 4.576 4.340 -0.000 0.000 0.291 35 R C -0.668 175.428 176.300 -0.339 0.000 1.070 35 R CA -0.412 55.266 56.100 -0.703 0.000 1.014 35 R CB 0.523 30.473 30.300 -0.584 0.000 1.007 35 R HN 0.504 nan 8.270 nan 0.000 0.466 36 K N 2.253 122.470 120.400 -0.304 0.000 2.316 36 K HA 0.193 4.513 4.320 -0.000 0.000 0.251 36 K C -0.659 175.986 176.600 0.074 0.000 0.934 36 K CA -0.710 55.536 56.287 -0.070 0.000 0.802 36 K CB 2.023 34.485 32.500 -0.064 0.000 1.171 36 K HN 0.454 nan 8.250 nan 0.000 0.426 37 S N 0.717 116.474 115.700 0.094 0.000 2.564 37 S HA 0.507 4.977 4.470 -0.000 0.000 0.278 37 S C 0.319 174.889 174.600 -0.051 0.000 1.333 37 S CA 1.185 59.396 58.200 0.018 0.000 1.048 37 S CB -0.181 63.030 63.200 0.019 0.000 0.900 37 S HN 0.901 nan 8.310 nan 0.000 0.505 38 G N 3.871 112.585 108.800 -0.143 0.000 2.712 38 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.683 38 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.683 38 G C -0.760 174.129 174.900 -0.018 0.000 1.320 38 G CA -0.593 44.472 45.100 -0.060 0.000 0.847 38 G HN 0.690 nan 8.290 nan 0.000 0.553 39 M N 0.546 120.132 119.600 -0.025 0.000 2.409 39 M HA 0.368 4.847 4.480 -0.000 0.000 0.329 39 M C 0.465 176.704 176.300 -0.102 0.000 1.180 39 M CA -0.905 54.367 55.300 -0.046 0.000 1.053 39 M CB 1.350 33.896 32.600 -0.090 0.000 1.586 39 M HN 0.717 nan 8.290 nan 0.000 0.461 40 N N 1.788 120.422 118.700 -0.111 0.000 2.479 40 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 40 N C -1.547 173.815 175.510 -0.246 0.000 1.075 40 N CA -0.322 52.640 53.050 -0.146 0.000 0.967 40 N CB 0.792 39.210 38.487 -0.115 0.000 1.137 40 N HN 0.433 nan 8.380 nan 0.000 0.472 41 I N 2.503 122.883 120.570 -0.317 0.000 2.410 41 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 41 I C -0.607 175.232 176.117 -0.463 0.000 1.009 41 I CA -0.769 60.224 61.300 -0.513 0.000 1.111 41 I CB 0.967 38.464 38.000 -0.839 0.000 1.262 41 I HN 0.516 nan 8.210 nan 0.000 0.443 42 N N 5.810 124.243 118.700 -0.444 0.000 2.443 42 N HA 0.555 5.294 4.740 -0.000 0.000 0.295 42 N C -1.056 174.054 175.510 -0.667 0.000 1.076 42 N CA -0.211 52.587 53.050 -0.421 0.000 0.919 42 N CB 1.781 40.143 38.487 -0.209 0.000 1.176 42 N HN 0.269 nan 8.380 nan 0.000 0.487 43 F N 1.558 121.131 119.950 -0.629 0.000 2.469 43 F HA 0.448 4.974 4.527 -0.000 0.000 0.332 43 F C -0.323 175.130 175.800 -0.578 0.000 1.103 43 F CA -0.707 57.035 58.000 -0.430 0.000 0.979 43 F CB 1.093 39.889 39.000 -0.341 0.000 1.137 43 F HN 0.317 nan 8.300 nan 0.000 0.463 44 Y N 0.593 121.016 120.300 0.204 0.000 2.536 44 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 44 Y C -0.149 175.885 175.900 0.223 0.000 1.000 44 Y CA -1.298 56.925 58.100 0.205 0.000 1.051 44 Y CB 1.280 39.871 38.460 0.218 0.000 1.259 44 Y HN 0.407 nan 8.280 nan 0.000 0.468 45 Q N 2.149 122.158 119.800 0.349 0.000 2.330 45 Q HA 0.034 4.374 4.340 -0.000 0.000 0.279 45 Q C -1.903 174.270 176.000 0.288 0.000 1.024 45 Q CA 0.444 56.393 55.803 0.244 0.000 0.900 45 Q CB 0.487 29.321 28.738 0.160 0.000 1.221 45 Q HN 0.832 nan 8.270 nan 0.000 0.396 46 Y N 1.323 121.673 120.300 0.083 0.000 2.433 46 Y HA 0.249 4.798 4.550 -0.000 0.000 0.337 46 Y C -0.852 175.020 175.900 -0.047 0.000 1.026 46 Y CA -0.533 57.582 58.100 0.024 0.000 1.037 46 Y CB 1.790 40.273 38.460 0.037 0.000 1.245 46 Y HN 0.577 nan 8.280 nan 0.000 0.443 47 S N 5.799 121.164 115.700 -0.560 0.000 2.528 47 S HA 0.199 4.669 4.470 -0.000 0.000 0.277 47 S C -0.587 173.912 174.600 -0.169 0.000 1.297 47 S CA -0.521 57.488 58.200 -0.317 0.000 1.052 47 S CB 0.474 63.447 63.200 -0.379 0.000 0.917 47 S HN 0.644 nan 8.310 nan 0.000 0.492 48 L N 4.416 125.589 121.223 -0.084 0.000 2.601 48 L HA 0.052 4.392 4.340 -0.000 0.000 0.277 48 L C 0.825 177.661 176.870 -0.058 0.000 1.219 48 L CA 1.044 55.856 54.840 -0.048 0.000 0.915 48 L CB -0.367 41.648 42.059 -0.072 0.000 1.160 48 L HN 0.830 nan 8.230 nan 0.000 0.494 49 K N 1.245 121.633 120.400 -0.019 0.000 3.341 49 K HA -0.226 4.093 4.320 -0.000 0.000 0.305 49 K C -0.198 176.355 176.600 -0.079 0.000 1.270 49 K CA 1.137 57.408 56.287 -0.028 0.000 0.897 49 K CB -1.192 31.291 32.500 -0.029 0.000 1.264 49 K HN 0.815 nan 8.250 nan 0.000 0.468 50 D N 1.153 121.471 120.400 -0.137 0.000 2.344 50 D HA 0.077 4.717 4.640 -0.000 0.000 0.253 50 D C 0.641 176.732 176.300 -0.348 0.000 1.255 50 D CA 0.197 54.035 54.000 -0.270 0.000 0.894 50 D CB 0.660 41.145 40.800 -0.525 0.000 1.067 50 D HN 0.240 nan 8.370 nan 0.000 0.492 51 S N 1.453 116.995 115.700 -0.264 0.000 2.614 51 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 51 S C 1.047 175.489 174.600 -0.263 0.000 0.952 51 S CA -0.406 57.635 58.200 -0.265 0.000 0.949 51 S CB 0.420 63.605 63.200 -0.027 0.000 0.786 51 S HN 0.232 nan 8.310 nan 0.000 0.478 52 S N 1.064 116.577 115.700 -0.312 0.000 2.731 52 S HA 0.081 4.550 4.470 -0.000 0.000 0.244 52 S C 1.760 176.190 174.600 -0.283 0.000 1.084 52 S CA 0.406 58.508 58.200 -0.163 0.000 0.877 52 S CB -0.513 62.749 63.200 0.103 0.000 0.798 52 S HN 0.527 nan 8.310 nan 0.000 0.496 53 T N 2.543 116.893 114.554 -0.339 0.000 2.720 53 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 53 T C 1.510 175.991 174.700 -0.364 0.000 1.037 53 T CA 1.606 63.478 62.100 -0.380 0.000 1.144 53 T CB -0.583 67.928 68.868 -0.595 0.000 0.864 53 T HN 0.766 nan 8.240 nan 0.000 0.444 54 Y N -0.154 119.987 120.300 -0.264 0.000 2.553 54 Y HA 0.428 4.978 4.550 -0.000 0.000 0.303 54 Y C 1.880 177.619 175.900 -0.269 0.000 1.194 54 Y CA -0.515 57.445 58.100 -0.234 0.000 1.305 54 Y CB -0.190 38.070 38.460 -0.334 0.000 1.045 54 Y HN -0.009 nan 8.280 nan 0.000 0.514 55 S N 0.390 116.003 115.700 -0.145 0.000 2.556 55 S HA -0.029 4.441 4.470 -0.000 0.000 0.216 55 S C 0.383 174.785 174.600 -0.331 0.000 0.970 55 S CA -0.402 57.456 58.200 -0.570 0.000 0.912 55 S CB -0.258 61.960 63.200 -1.636 0.000 0.790 55 S HN 0.500 nan 8.310 nan 0.000 0.504 56 N N 1.293 119.991 118.700 -0.004 0.000 2.438 56 N HA 0.314 5.054 4.740 -0.000 0.000 0.282 56 N C 0.863 176.499 175.510 0.209 0.000 1.037 56 N CA 0.130 53.315 53.050 0.225 0.000 0.942 56 N CB 1.549 40.199 38.487 0.271 0.000 1.136 56 N HN 0.098 nan 8.380 nan 0.000 0.481 57 A N 4.057 127.021 122.820 0.240 0.000 1.902 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 57 A C 2.077 179.811 177.584 0.249 0.000 1.181 57 A CA 1.853 54.078 52.037 0.314 0.000 0.623 57 A CB -0.779 18.446 19.000 0.375 0.000 0.818 57 A HN 0.796 nan 8.150 nan 0.000 0.443 58 A N -1.411 121.475 122.820 0.111 0.000 1.902 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 58 A C 2.134 179.452 177.584 -0.443 0.000 1.181 58 A CA 1.695 53.615 52.037 -0.194 0.000 0.623 58 A CB -0.812 18.123 19.000 -0.108 0.000 0.818 58 A HN 0.754 nan 8.150 nan 0.000 0.443 59 Y N -0.017 120.169 120.300 -0.189 0.000 2.114 59 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 59 Y C 2.292 178.196 175.900 0.007 0.000 1.143 59 Y CA 2.242 60.267 58.100 -0.125 0.000 1.135 59 Y CB -0.209 38.252 38.460 0.001 0.000 0.980 59 Y HN 0.215 nan 8.280 nan 0.000 0.499 60 M N -0.080 119.539 119.600 0.032 0.000 2.229 60 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 60 M C 2.389 178.767 176.300 0.130 0.000 1.063 60 M CA 1.453 56.749 55.300 -0.007 0.000 1.114 60 M CB -1.747 30.810 32.600 -0.073 0.000 1.387 60 M HN 0.486 nan 8.290 nan 0.000 0.420 61 A N -0.618 122.358 122.820 0.261 0.000 1.897 61 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 61 A C 1.589 179.378 177.584 0.342 0.000 1.181 61 A CA 1.747 54.049 52.037 0.442 0.000 0.620 61 A CB -0.367 18.936 19.000 0.504 0.000 0.821 61 A HN 0.639 nan 8.150 nan 0.000 0.443 62 Y N -5.442 114.802 120.300 -0.094 0.000 2.506 62 Y HA 0.365 4.915 4.550 -0.000 0.000 0.290 62 Y C 1.685 177.128 175.900 -0.762 0.000 1.003 62 Y CA -0.010 57.784 58.100 -0.510 0.000 1.082 62 Y CB -0.495 37.817 38.460 -0.248 0.000 1.399 62 Y HN 0.022 nan 8.280 nan 0.000 0.586 63 G N 1.603 109.840 108.800 -0.938 0.000 2.448 63 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 63 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 63 G C 1.273 175.839 174.900 -0.557 0.000 1.127 63 G CA 1.349 46.104 45.100 -0.574 0.000 0.766 63 G HN 0.726 nan 8.290 nan 0.000 0.552 64 Y N 0.144 119.917 120.300 -0.878 0.000 2.241 64 Y HA 0.092 4.642 4.550 -0.000 0.000 0.286 64 Y C 2.535 178.066 175.900 -0.616 0.000 1.166 64 Y CA 0.496 58.097 58.100 -0.832 0.000 1.203 64 Y CB -0.801 37.090 38.460 -0.948 0.000 0.977 64 Y HN 0.153 nan 8.280 nan 0.000 0.529 65 A N 0.535 122.719 122.820 -1.061 0.000 2.238 65 A HA 0.022 4.341 4.320 -0.000 0.000 0.208 65 A C 2.202 179.647 177.584 -0.231 0.000 1.177 65 A CA 0.802 52.389 52.037 -0.749 0.000 0.804 65 A CB -0.960 17.639 19.000 -0.669 0.000 0.823 65 A HN 0.597 nan 8.150 nan 0.000 0.482 66 S N -0.619 114.975 115.700 -0.177 0.000 2.558 66 S HA 0.109 4.578 4.470 -0.000 0.000 0.217 66 S C 0.826 175.456 174.600 0.051 0.000 0.975 66 S CA -0.131 58.052 58.200 -0.028 0.000 0.912 66 S CB 0.034 63.226 63.200 -0.013 0.000 0.776 66 S HN 0.334 nan 8.310 nan 0.000 0.526 67 K N 1.735 122.192 120.400 0.095 0.000 2.148 67 K HA 0.340 4.660 4.320 -0.000 0.000 0.239 67 K C -0.121 176.616 176.600 0.229 0.000 1.018 67 K CA -0.301 56.087 56.287 0.168 0.000 0.923 67 K CB 0.035 32.676 32.500 0.235 0.000 1.117 67 K HN 0.060 nan 8.250 nan 0.000 0.477 68 T N 2.047 116.721 114.554 0.200 0.000 2.902 68 T HA -0.006 4.343 4.350 -0.000 0.000 0.301 68 T C 0.479 175.328 174.700 0.249 0.000 1.012 68 T CA 0.226 62.438 62.100 0.187 0.000 1.151 68 T CB 0.222 69.169 68.868 0.132 0.000 0.946 68 T HN 0.254 nan 8.240 nan 0.000 0.542 69 K N 3.547 124.067 120.400 0.200 0.000 2.349 69 K HA 0.189 4.509 4.320 -0.000 0.000 0.288 69 K C 0.791 177.399 176.600 0.013 0.000 1.058 69 K CA -0.349 55.950 56.287 0.020 0.000 0.953 69 K CB 0.283 32.776 32.500 -0.013 0.000 0.997 69 K HN 0.555 nan 8.250 nan 0.000 0.477 70 L N 2.917 124.137 121.223 -0.005 0.000 2.307 70 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 70 L C 1.187 178.165 176.870 0.179 0.000 1.099 70 L CA 0.487 55.410 54.840 0.138 0.000 0.816 70 L CB -0.032 42.175 42.059 0.246 0.000 0.952 70 L HN 0.976 nan 8.230 nan 0.000 0.455 71 G N -0.777 107.983 108.800 -0.066 0.000 2.345 71 G HA2 0.325 4.284 3.960 -0.000 0.000 0.285 71 G HA3 0.325 4.284 3.960 -0.000 0.000 0.285 71 G C -1.502 173.168 174.900 -0.384 0.000 1.297 71 G CA -0.023 44.983 45.100 -0.157 0.000 0.875 71 G HN 0.144 nan 8.290 nan 0.000 0.506 72 S N -2.064 113.420 115.700 -0.360 0.000 2.588 72 S HA 0.891 5.361 4.470 -0.000 0.000 0.269 72 S C -0.884 173.664 174.600 -0.087 0.000 1.157 72 S CA 0.043 58.128 58.200 -0.191 0.000 0.824 72 S CB 1.428 64.554 63.200 -0.124 0.000 1.126 72 S HN 2.382 nan 8.310 nan 0.000 0.464 73 V N -1.203 118.712 119.914 0.001 0.000 2.925 73 V HA 1.025 5.145 4.120 -0.000 0.000 0.311 73 V C 0.153 176.238 176.094 -0.014 0.000 1.104 73 V CA 0.015 62.350 62.300 0.057 0.000 0.954 73 V CB 1.201 33.130 31.823 0.176 0.000 1.022 73 V HN 1.494 nan 8.190 nan 0.000 0.427 74 G N 0.839 109.642 108.800 0.006 0.000 2.667 74 G HA2 0.659 4.619 3.960 -0.000 0.000 0.310 74 G HA3 0.659 4.619 3.960 -0.000 0.000 0.310 74 G C 0.744 175.645 174.900 0.001 0.000 1.259 74 G CA -0.492 44.597 45.100 -0.018 0.000 1.019 74 G HN 2.386 nan 8.290 nan 0.000 0.496 75 G N -0.832 107.963 108.800 -0.008 0.000 2.249 75 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 75 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 75 G C 0.255 175.171 174.900 0.025 0.000 1.036 75 G CA 0.290 45.395 45.100 0.008 0.000 0.824 75 G HN 0.591 nan 8.290 nan 0.000 0.504 76 Q N -0.038 119.766 119.800 0.006 0.000 2.294 76 Q HA 0.462 4.801 4.340 -0.000 0.000 0.257 76 Q C 1.461 177.503 176.000 0.071 0.000 0.955 76 Q CA 0.582 56.422 55.803 0.061 0.000 0.936 76 Q CB 1.318 30.051 28.738 -0.007 0.000 1.188 76 Q HN 0.589 nan 8.270 nan 0.000 0.420 77 T N -2.731 111.896 114.554 0.123 0.000 2.990 77 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 77 T C 0.161 174.996 174.700 0.225 0.000 1.039 77 T CA -0.137 62.050 62.100 0.144 0.000 1.036 77 T CB 0.404 69.338 68.868 0.109 0.000 0.994 77 T HN 0.220 nan 8.240 nan 0.000 0.489 78 D N 2.232 122.769 120.400 0.228 0.000 2.380 78 D HA 0.343 4.983 4.640 -0.000 0.000 0.230 78 D C 0.976 177.455 176.300 0.298 0.000 1.154 78 D CA -0.346 53.794 54.000 0.234 0.000 0.859 78 D CB 1.262 42.157 40.800 0.160 0.000 1.045 78 D HN 0.579 nan 8.370 nan 0.000 0.495 79 I N -1.667 119.058 120.570 0.260 0.000 4.082 79 I HA 0.211 4.381 4.170 -0.000 0.000 0.337 79 I C 0.452 176.676 176.117 0.179 0.000 1.352 79 I CA -0.348 61.117 61.300 0.275 0.000 1.097 79 I CB 0.463 38.479 38.000 0.027 0.000 1.048 79 I HN -0.140 nan 8.210 nan 0.000 0.393 80 S N 1.842 117.604 115.700 0.103 0.000 2.585 80 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 80 S C -0.026 174.511 174.600 -0.104 0.000 1.339 80 S CA -0.104 58.104 58.200 0.012 0.000 1.028 80 S CB 1.307 64.534 63.200 0.044 0.000 0.906 80 S HN 0.204 nan 8.310 nan 0.000 0.528 81 I N 1.963 122.420 120.570 -0.188 0.000 2.404 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 81 I C -0.565 175.465 176.117 -0.145 0.000 0.992 81 I CA -0.151 60.991 61.300 -0.263 0.000 1.149 81 I CB 1.582 39.268 38.000 -0.524 0.000 1.315 81 I HN 0.471 nan 8.210 nan 0.000 0.446 82 D N 5.535 125.894 120.400 -0.069 0.000 2.714 82 D HA 0.106 4.746 4.640 -0.000 0.000 0.264 82 D C -1.478 174.872 176.300 0.083 0.000 1.231 82 D CA -0.310 53.695 54.000 0.009 0.000 0.802 82 D CB 0.388 41.187 40.800 -0.001 0.000 1.319 82 D HN 0.275 nan 8.370 nan 0.000 0.528 83 Y N 2.151 122.461 120.300 0.016 0.000 2.326 83 Y HA 0.573 5.123 4.550 -0.000 0.000 0.337 83 Y C -0.949 175.016 175.900 0.109 0.000 1.023 83 Y CA -0.674 57.445 58.100 0.031 0.000 1.143 83 Y CB 0.664 39.131 38.460 0.012 0.000 1.183 83 Y HN 0.040 nan 8.280 nan 0.000 0.485 84 N N 7.426 125.712 118.700 -0.691 0.000 2.342 84 N HA 0.316 5.056 4.740 -0.000 0.000 0.293 84 N C -0.534 174.316 175.510 -1.099 0.000 1.026 84 N CA -0.560 52.148 53.050 -0.570 0.000 0.857 84 N CB 1.890 40.348 38.487 -0.049 0.000 1.256 84 N HN 0.805 nan 8.380 nan 0.000 0.484 85 I N -0.741 119.099 120.570 -1.216 0.000 2.836 85 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 85 I C -2.175 173.637 176.117 -0.508 0.000 1.174 85 I CA -1.643 59.109 61.300 -0.913 0.000 1.405 85 I CB -0.041 37.367 38.000 -0.987 0.000 1.385 85 I HN 0.193 nan 8.210 nan 0.000 0.594 86 P HA 0.064 nan 4.420 nan 0.000 0.271 86 P C -0.934 176.350 177.300 -0.026 0.000 1.218 86 P CA -0.487 62.461 63.100 -0.254 0.000 0.780 86 P CB 0.645 32.142 31.700 -0.338 0.000 0.901 87 c N 4.376 122.989 118.600 0.022 0.000 2.264 87 c HA 0.369 4.939 4.570 -0.000 0.000 0.324 87 c C -0.137 173.893 174.090 -0.100 0.000 1.267 87 c CA -0.499 55.759 56.329 -0.118 0.000 1.618 87 c CB -0.736 41.639 42.510 -0.225 0.000 2.278 87 c HN 0.320 nan 8.230 nan 0.000 0.499 88 V N 7.795 127.645 119.914 -0.107 0.000 2.370 88 V HA 0.372 4.492 4.120 -0.000 0.000 0.257 88 V C 0.730 176.767 176.094 -0.096 0.000 1.064 88 V CA 0.431 62.689 62.300 -0.070 0.000 0.975 88 V CB 0.307 32.120 31.823 -0.016 0.000 1.067 88 V HN 1.034 nan 8.190 nan 0.000 0.485 89 S N 2.996 118.669 115.700 -0.045 0.000 2.759 89 S HA 0.398 4.868 4.470 -0.000 0.000 0.310 89 S C 1.374 175.977 174.600 0.005 0.000 1.123 89 S CA 0.044 58.223 58.200 -0.034 0.000 0.959 89 S CB 1.729 64.937 63.200 0.014 0.000 1.172 89 S HN 0.762 nan 8.310 nan 0.000 0.539 90 S N 0.817 116.518 115.700 0.002 0.000 2.419 90 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 90 S C 1.606 176.233 174.600 0.046 0.000 1.019 90 S CA 1.385 59.594 58.200 0.014 0.000 0.982 90 S CB -1.117 62.086 63.200 0.005 0.000 0.789 90 S HN 1.256 nan 8.310 nan 0.000 0.490 91 S N 0.144 115.901 115.700 0.095 0.000 2.540 91 S HA 0.604 5.074 4.470 -0.000 0.000 0.218 91 S C 0.911 175.675 174.600 0.272 0.000 0.977 91 S CA 0.029 58.322 58.200 0.155 0.000 0.918 91 S CB -0.087 63.188 63.200 0.125 0.000 0.806 91 S HN 1.361 nan 8.310 nan 0.000 0.496 92 G N 0.236 109.137 108.800 0.169 0.000 2.316 92 G HA2 0.133 4.092 3.960 -0.000 0.000 0.349 92 G HA3 0.133 4.092 3.960 -0.000 0.000 0.349 92 G C -1.019 173.759 174.900 -0.204 0.000 1.274 92 G CA -0.548 44.532 45.100 -0.035 0.000 1.018 92 G HN 0.309 nan 8.290 nan 0.000 0.486 93 T N 1.142 115.366 114.554 -0.550 0.000 2.756 93 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 93 T C -1.001 173.238 174.700 -0.768 0.000 0.985 93 T CA 0.166 62.001 62.100 -0.443 0.000 0.955 93 T CB 0.363 69.082 68.868 -0.249 0.000 0.930 93 T HN 0.494 nan 8.240 nan 0.000 0.451 94 F N 3.876 123.807 119.950 -0.032 0.000 2.588 94 F HA 0.483 5.010 4.527 -0.000 0.000 0.310 94 F C -2.233 173.552 175.800 -0.026 0.000 1.082 94 F CA -2.749 55.238 58.000 -0.021 0.000 0.929 94 F CB 1.722 40.714 39.000 -0.013 0.000 1.254 94 F HN 0.273 nan 8.300 nan 0.000 0.455 95 P HA 0.037 nan 4.420 nan 0.000 0.271 95 P C -0.774 176.607 177.300 0.135 0.000 1.216 95 P CA -0.090 63.046 63.100 0.059 0.000 0.771 95 P CB 1.134 32.849 31.700 0.027 0.000 0.864 96 c N 5.886 124.597 118.600 0.185 0.000 2.264 96 c HA 0.455 5.025 4.570 -0.000 0.000 0.324 96 c C -2.444 171.893 174.090 0.411 0.000 1.267 96 c CA -2.483 54.039 56.329 0.322 0.000 1.618 96 c CB 0.039 42.862 42.510 0.522 0.000 2.278 96 c HN 0.423 nan 8.230 nan 0.000 0.499 97 P HA 0.039 nan 4.420 nan 0.000 0.264 97 P C 0.466 177.779 177.300 0.021 0.000 1.193 97 P CA 0.589 63.770 63.100 0.135 0.000 0.763 97 P CB 0.412 32.146 31.700 0.057 0.000 0.810 98 Q N 3.397 122.975 119.800 -0.371 0.000 2.152 98 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 98 Q C 1.684 177.381 176.000 -0.504 0.000 0.985 98 Q CA 1.549 56.714 55.803 -1.063 0.000 0.863 98 Q CB -0.010 27.776 28.738 -1.586 0.000 0.904 98 Q HN 0.497 nan 8.270 nan 0.000 0.422 99 E N -0.254 119.784 120.200 -0.270 0.000 2.347 99 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 99 E C 0.390 176.961 176.600 -0.048 0.000 1.008 99 E CA 1.088 57.399 56.400 -0.148 0.000 0.852 99 E CB 0.009 29.647 29.700 -0.104 0.000 0.783 99 E HN 0.395 nan 8.360 nan 0.000 0.505 100 D N 1.348 121.752 120.400 0.006 0.000 2.339 100 D HA -0.005 4.635 4.640 -0.000 0.000 0.217 100 D C 0.369 176.819 176.300 0.249 0.000 1.050 100 D CA 0.381 54.448 54.000 0.111 0.000 0.856 100 D CB 0.238 41.109 40.800 0.118 0.000 0.922 100 D HN 0.202 nan 8.370 nan 0.000 0.518 101 S N 0.524 116.354 115.700 0.217 0.000 2.576 101 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 101 S C -0.200 174.611 174.600 0.351 0.000 1.339 101 S CA -0.599 57.824 58.200 0.371 0.000 1.039 101 S CB 0.587 64.008 63.200 0.369 0.000 0.902 101 S HN 0.311 nan 8.310 nan 0.000 0.516 102 Y N -0.964 119.486 120.300 0.249 0.000 2.689 102 Y HA 0.719 5.268 4.550 -0.000 0.000 0.333 102 Y C 0.518 176.538 175.900 0.200 0.000 1.208 102 Y CA -0.736 57.459 58.100 0.158 0.000 1.055 102 Y CB 0.319 38.835 38.460 0.092 0.000 1.304 102 Y HN 1.292 nan 8.280 nan 0.000 0.455 103 G N 1.799 110.763 108.800 0.272 0.000 2.582 103 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.288 103 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.288 103 G C -0.306 174.678 174.900 0.141 0.000 1.247 103 G CA 0.675 45.873 45.100 0.163 0.000 0.972 103 G HN 1.124 nan 8.290 nan 0.000 0.557 104 N N 0.993 119.768 118.700 0.126 0.000 2.646 104 N HA 0.294 5.033 4.740 -0.000 0.000 0.303 104 N C -0.638 175.013 175.510 0.236 0.000 1.921 104 N CA 0.195 53.356 53.050 0.184 0.000 0.872 104 N CB 0.105 38.664 38.487 0.121 0.000 1.327 104 N HN 0.746 nan 8.380 nan 0.000 0.492 105 W N -0.112 121.142 121.300 -0.076 0.000 3.075 105 W HA 0.811 5.471 4.660 -0.000 0.000 0.334 105 W C -0.898 175.451 176.519 -0.284 0.000 1.243 105 W CA -1.138 56.110 57.345 -0.160 0.000 1.170 105 W CB 0.482 29.906 29.460 -0.059 0.000 1.452 105 W HN -0.020 nan 8.180 nan 0.000 0.572 106 G N -0.307 108.132 108.800 -0.602 0.000 2.733 106 G HA2 0.573 4.533 3.960 -0.000 0.000 0.288 106 G HA3 0.573 4.533 3.960 -0.000 0.000 0.288 106 G C -2.017 172.534 174.900 -0.582 0.000 1.373 106 G CA -0.738 43.823 45.100 -0.898 0.000 0.895 106 G HN 0.847 nan 8.290 nan 0.000 0.479 107 c N 0.871 119.330 118.600 -0.235 0.000 2.396 107 c HA 0.667 5.236 4.570 -0.000 0.000 0.321 107 c C 0.048 174.309 174.090 0.285 0.000 1.233 107 c CA -1.185 55.222 56.329 0.129 0.000 1.440 107 c CB 0.947 43.490 42.510 0.055 0.000 2.110 107 c HN 0.645 nan 8.230 nan 0.000 0.473 108 K N 2.789 123.406 120.400 0.363 0.000 2.491 108 K HA 0.277 4.597 4.320 -0.000 0.000 0.279 108 K C 1.237 177.891 176.600 0.089 0.000 1.026 108 K CA 1.566 57.969 56.287 0.193 0.000 1.070 108 K CB 0.280 32.819 32.500 0.064 0.000 0.887 108 K HN 1.552 nan 8.250 nan 0.000 0.481 109 G N 3.701 112.532 108.800 0.052 0.000 2.176 109 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.253 109 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.253 109 G C 0.679 175.571 174.900 -0.013 0.000 0.979 109 G CA 0.536 45.636 45.100 -0.000 0.000 0.641 109 G HN 0.594 nan 8.290 nan 0.000 0.530 110 M N -0.297 119.315 119.600 0.021 0.000 2.251 110 M HA 0.426 4.905 4.480 -0.000 0.000 0.308 110 M C 1.480 177.775 176.300 -0.007 0.000 0.967 110 M CA 0.832 56.129 55.300 -0.005 0.000 1.103 110 M CB 1.152 33.746 32.600 -0.011 0.000 1.815 110 M HN 1.382 nan 8.290 nan 0.000 0.623 111 G N 1.848 110.670 108.800 0.037 0.000 2.593 111 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 111 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 111 G C -0.333 174.508 174.900 -0.100 0.000 1.312 111 G CA -0.439 44.678 45.100 0.028 0.000 0.896 111 G HN 0.640 nan 8.290 nan 0.000 0.574 112 A N -1.049 121.693 122.820 -0.130 0.000 2.425 112 A HA 0.532 4.852 4.320 -0.000 0.000 0.249 112 A C 0.732 178.109 177.584 -0.346 0.000 1.084 112 A CA 0.781 52.664 52.037 -0.256 0.000 0.781 112 A CB 0.017 18.925 19.000 -0.154 0.000 1.019 112 A HN 1.767 nan 8.150 nan 0.000 0.490 113 c N 1.743 119.975 118.600 -0.614 0.000 2.350 113 c HA 0.479 5.049 4.570 -0.000 0.000 0.348 113 c C 1.893 175.747 174.090 -0.393 0.000 1.260 113 c CA 0.110 56.030 56.329 -0.682 0.000 1.966 113 c CB 0.807 42.406 42.510 -1.517 0.000 2.380 113 c HN 0.988 nan 8.230 nan 0.000 0.535 114 S N 1.477 117.067 115.700 -0.183 0.000 2.524 114 S HA -0.028 4.442 4.470 -0.000 0.000 0.216 114 S C 0.454 175.088 174.600 0.058 0.000 0.987 114 S CA -0.031 58.140 58.200 -0.049 0.000 0.909 114 S CB -0.363 62.822 63.200 -0.026 0.000 0.781 114 S HN 0.903 nan 8.310 nan 0.000 0.521 115 N N 1.594 120.368 118.700 0.123 0.000 2.489 115 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 115 N C -0.801 174.975 175.510 0.444 0.000 1.158 115 N CA -0.435 52.776 53.050 0.269 0.000 0.965 115 N CB 1.358 40.029 38.487 0.307 0.000 1.195 115 N HN 0.063 nan 8.380 nan 0.000 0.506 116 S N -0.450 115.457 115.700 0.345 0.000 2.545 116 S HA 0.044 4.514 4.470 -0.000 0.000 0.275 116 S C 0.941 175.674 174.600 0.221 0.000 1.299 116 S CA -0.453 57.902 58.200 0.259 0.000 1.048 116 S CB 0.347 63.625 63.200 0.130 0.000 0.938 116 S HN 0.546 nan 8.310 nan 0.000 0.496 117 Q N 3.006 122.789 119.800 -0.029 0.000 2.436 117 Q HA 0.055 4.394 4.340 -0.000 0.000 0.209 117 Q C 1.424 177.372 176.000 -0.087 0.000 0.965 117 Q CA 0.771 56.427 55.803 -0.245 0.000 0.910 117 Q CB 0.022 28.451 28.738 -0.515 0.000 0.980 117 Q HN 0.859 nan 8.270 nan 0.000 0.491 118 G N 0.952 109.738 108.800 -0.022 0.000 3.393 118 G HA2 0.270 4.229 3.960 -0.000 0.000 0.255 118 G HA3 0.270 4.229 3.960 -0.000 0.000 0.255 118 G C 0.482 175.354 174.900 -0.047 0.000 1.097 118 G CA -0.255 44.829 45.100 -0.027 0.000 0.780 118 G HN 0.246 nan 8.290 nan 0.000 0.540 119 I N -2.373 118.145 120.570 -0.087 0.000 2.947 119 I HA 0.857 5.027 4.170 -0.000 0.000 0.314 119 I C 0.376 176.294 176.117 -0.332 0.000 1.028 119 I CA -1.505 59.672 61.300 -0.206 0.000 1.077 119 I CB 1.804 39.653 38.000 -0.253 0.000 1.274 119 I HN -0.064 nan 8.210 nan 0.000 0.485 120 A N 2.741 125.370 122.820 -0.319 0.000 2.407 120 A HA 0.503 4.822 4.320 -0.000 0.000 0.248 120 A C -1.261 175.985 177.584 -0.564 0.000 1.082 120 A CA 0.232 52.020 52.037 -0.415 0.000 0.785 120 A CB -0.121 18.573 19.000 -0.510 0.000 1.020 120 A HN 0.628 nan 8.150 nan 0.000 0.489 121 Y N -0.178 119.984 120.300 -0.231 0.000 2.462 121 Y HA 0.413 4.963 4.550 -0.000 0.000 0.346 121 Y C -0.207 175.564 175.900 -0.215 0.000 0.976 121 Y CA -0.491 57.605 58.100 -0.006 0.000 1.044 121 Y CB 1.515 40.030 38.460 0.092 0.000 1.230 121 Y HN 0.698 nan 8.280 nan 0.000 0.455 122 W N 2.383 123.716 121.300 0.055 0.000 2.433 122 W HA 0.567 5.226 4.660 -0.000 0.000 0.315 122 W C -0.004 176.488 176.519 -0.046 0.000 1.087 122 W CA -0.470 56.775 57.345 -0.166 0.000 1.205 122 W CB 2.083 31.390 29.460 -0.256 0.000 1.288 122 W HN 0.468 nan 8.180 nan 0.000 0.504 123 S N 0.629 116.319 115.700 -0.016 0.000 2.567 123 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 123 S C 0.262 174.908 174.600 0.076 0.000 1.152 123 S CA -0.308 57.968 58.200 0.127 0.000 0.835 123 S CB 1.148 64.432 63.200 0.141 0.000 1.115 123 S HN 0.449 nan 8.310 nan 0.000 0.459 124 T N -0.417 114.235 114.554 0.163 0.000 3.163 124 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 124 T C 0.914 175.669 174.700 0.093 0.000 1.056 124 T CA 0.675 62.847 62.100 0.120 0.000 0.947 124 T CB -0.215 68.731 68.868 0.131 0.000 1.016 124 T HN 0.550 nan 8.240 nan 0.000 0.554 125 D N 1.676 122.128 120.400 0.088 0.000 2.182 125 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 125 D C 0.454 176.752 176.300 -0.004 0.000 0.986 125 D CA 0.729 54.778 54.000 0.081 0.000 0.847 125 D CB -0.326 40.597 40.800 0.206 0.000 0.942 125 D HN 0.477 nan 8.370 nan 0.000 0.467 126 L N 0.777 122.020 121.223 0.033 0.000 2.334 126 L HA 0.160 4.500 4.340 -0.000 0.000 0.286 126 L C -0.109 176.934 176.870 0.287 0.000 1.108 126 L CA -0.438 54.435 54.840 0.055 0.000 0.875 126 L CB -0.352 41.934 42.059 0.378 0.000 1.246 126 L HN 0.057 nan 8.230 nan 0.000 0.439 127 F N 1.604 121.680 119.950 0.211 0.000 3.034 127 F HA -0.284 4.242 4.527 -0.000 0.000 0.286 127 F C 1.593 177.515 175.800 0.203 0.000 0.804 127 F CA 0.894 59.021 58.000 0.211 0.000 1.161 127 F CB -2.119 37.046 39.000 0.275 0.000 1.317 127 F HN 0.751 nan 8.300 nan 0.000 0.453 128 G N -0.958 107.990 108.800 0.248 0.000 2.179 128 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 128 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 128 G C 0.129 175.150 174.900 0.202 0.000 0.977 128 G CA -0.015 45.202 45.100 0.194 0.000 0.641 128 G HN 0.710 nan 8.290 nan 0.000 0.533 129 F N 1.866 121.843 119.950 0.047 0.000 2.424 129 F HA 0.634 5.161 4.527 -0.000 0.000 0.356 129 F C 0.405 176.130 175.800 -0.124 0.000 1.110 129 F CA -2.076 55.843 58.000 -0.136 0.000 1.161 129 F CB 0.383 39.051 39.000 -0.553 0.000 1.115 129 F HN 0.172 nan 8.300 nan 0.000 0.507 130 Y N 6.536 126.369 120.300 -0.780 0.000 2.587 130 Y HA 0.379 4.929 4.550 -0.000 0.000 0.344 130 Y C 0.183 175.670 175.900 -0.688 0.000 1.061 130 Y CA 0.539 58.317 58.100 -0.537 0.000 1.370 130 Y CB -0.002 38.252 38.460 -0.344 0.000 1.163 130 Y HN 0.815 nan 8.280 nan 0.000 0.527 131 T N 2.417 116.538 114.554 -0.721 0.000 2.630 131 T HA 0.362 4.712 4.350 -0.000 0.000 0.300 131 T C -1.084 173.216 174.700 -0.666 0.000 1.261 131 T CA -0.197 61.563 62.100 -0.568 0.000 1.060 131 T CB 0.874 69.597 68.868 -0.243 0.000 1.670 131 T HN 0.484 nan 8.240 nan 0.000 0.473 132 T N 1.578 115.756 114.554 -0.626 0.000 3.029 132 T HA 0.502 4.851 4.350 -0.000 0.000 0.346 132 T C -2.370 172.055 174.700 -0.457 0.000 1.211 132 T CA -1.508 60.136 62.100 -0.760 0.000 1.009 132 T CB 0.961 69.265 68.868 -0.941 0.000 1.084 132 T HN 0.239 nan 8.240 nan 0.000 0.536 133 P HA -0.067 nan 4.420 nan 0.000 0.226 133 P C 1.834 178.843 177.300 -0.486 0.000 1.153 133 P CA 0.751 63.490 63.100 -0.601 0.000 0.777 133 P CB -0.152 30.809 31.700 -1.232 0.000 0.794 134 T N -3.246 111.085 114.554 -0.372 0.000 2.881 134 T HA -0.110 4.239 4.350 -0.000 0.000 0.270 134 T C 0.758 175.423 174.700 -0.059 0.000 1.068 134 T CA 0.790 62.840 62.100 -0.084 0.000 1.131 134 T CB -0.831 68.015 68.868 -0.037 0.000 0.871 134 T HN 0.199 nan 8.240 nan 0.000 0.479 135 N N -0.154 118.487 118.700 -0.098 0.000 2.747 135 N HA 0.464 5.204 4.740 -0.000 0.000 0.262 135 N C -1.727 173.814 175.510 0.051 0.000 1.261 135 N CA -0.592 52.468 53.050 0.017 0.000 0.809 135 N CB 1.533 40.026 38.487 0.011 0.000 1.450 135 N HN 0.220 nan 8.380 nan 0.000 0.560 136 V N 0.692 120.660 119.914 0.089 0.000 3.177 136 V HA 0.591 4.710 4.120 -0.000 0.000 0.287 136 V C -1.362 174.785 176.094 0.089 0.000 1.465 136 V CA -0.196 62.197 62.300 0.155 0.000 1.020 136 V CB 2.302 34.224 31.823 0.164 0.000 1.152 136 V HN 0.694 nan 8.190 nan 0.000 0.448 137 T N 5.569 120.236 114.554 0.189 0.000 2.841 137 T HA 0.791 5.140 4.350 -0.000 0.000 0.283 137 T C -1.211 173.542 174.700 0.088 0.000 1.000 137 T CA -0.308 61.837 62.100 0.075 0.000 0.977 137 T CB 1.356 70.335 68.868 0.186 0.000 0.979 137 T HN 0.452 nan 8.240 nan 0.000 0.446 138 L N 2.439 123.625 121.223 -0.061 0.000 2.362 138 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 138 L C 0.051 176.745 176.870 -0.293 0.000 1.002 138 L CA -0.497 54.207 54.840 -0.227 0.000 0.818 138 L CB 1.876 43.797 42.059 -0.231 0.000 1.298 138 L HN 0.609 nan 8.230 nan 0.000 0.420 139 E N 3.732 123.754 120.200 -0.297 0.000 2.185 139 E HA 0.482 4.831 4.350 -0.000 0.000 0.261 139 E C -1.545 174.900 176.600 -0.257 0.000 0.879 139 E CA -0.555 55.677 56.400 -0.281 0.000 0.756 139 E CB 1.159 30.787 29.700 -0.120 0.000 1.152 139 E HN 0.558 nan 8.360 nan 0.000 0.416 140 M N 3.249 122.712 119.600 -0.228 0.000 2.238 140 M HA 0.326 4.805 4.480 -0.000 0.000 0.350 140 M C -0.277 175.959 176.300 -0.107 0.000 1.138 140 M CA -0.622 54.544 55.300 -0.223 0.000 1.040 140 M CB 1.683 34.148 32.600 -0.226 0.000 1.639 140 M HN 0.462 nan 8.290 nan 0.000 0.451 141 T N -0.054 114.441 114.554 -0.098 0.000 2.900 141 T HA 0.982 5.332 4.350 -0.000 0.000 0.295 141 T C -0.190 174.515 174.700 0.008 0.000 1.044 141 T CA -0.605 61.479 62.100 -0.026 0.000 0.995 141 T CB 2.399 71.149 68.868 -0.197 0.000 1.072 141 T HN 0.998 nan 8.240 nan 0.000 0.473 142 G N 0.332 109.227 108.800 0.158 0.000 2.325 142 G HA2 0.472 4.432 3.960 -0.000 0.000 0.295 142 G HA3 0.472 4.432 3.960 -0.000 0.000 0.295 142 G C -2.429 172.673 174.900 0.336 0.000 1.274 142 G CA -0.991 44.256 45.100 0.244 0.000 0.857 142 G HN 0.734 nan 8.290 nan 0.000 0.499 143 Y N -0.715 119.886 120.300 0.501 0.000 2.409 143 Y HA 0.629 5.178 4.550 -0.001 0.000 0.343 143 Y C -0.453 175.806 175.900 0.598 0.000 0.973 143 Y CA -0.708 57.737 58.100 0.576 0.000 1.064 143 Y CB 2.418 41.299 38.460 0.702 0.000 1.207 143 Y HN 0.555 nan 8.280 nan 0.000 0.452 144 F N 4.686 124.967 119.950 0.551 0.000 2.411 144 F HA 0.500 5.027 4.527 -0.001 0.000 0.350 144 F C -1.014 175.065 175.800 0.465 0.000 1.114 144 F CA -0.899 57.386 58.000 0.474 0.000 1.135 144 F CB 0.673 39.887 39.000 0.357 0.000 1.120 144 F HN 0.388 nan 8.300 nan 0.000 0.495 145 L N 9.870 131.038 121.223 -0.092 0.000 2.283 145 L HA 0.541 4.880 4.340 -0.000 0.000 0.281 145 L C -2.463 174.261 176.870 -0.244 0.000 1.033 145 L CA -2.573 52.189 54.840 -0.131 0.000 0.848 145 L CB 0.404 42.394 42.059 -0.115 0.000 1.226 145 L HN 0.340 nan 8.230 nan 0.000 0.429 146 P HA 0.254 nan 4.420 nan 0.000 0.276 146 P C -2.407 174.957 177.300 0.107 0.000 1.243 146 P CA -1.358 61.772 63.100 0.050 0.000 0.768 146 P CB 0.561 32.253 31.700 -0.013 0.000 0.856 147 P HA -0.016 nan 4.420 nan 0.000 0.235 147 P C -0.033 177.342 177.300 0.125 0.000 1.177 147 P CA 1.029 64.184 63.100 0.092 0.000 0.785 147 P CB 0.780 32.518 31.700 0.065 0.000 0.885 148 Q N -0.773 119.152 119.800 0.210 0.000 2.372 148 Q HA 0.398 4.737 4.340 -0.000 0.000 0.273 148 Q C -0.704 175.388 176.000 0.152 0.000 1.078 148 Q CA -0.567 55.317 55.803 0.135 0.000 0.806 148 Q CB 1.919 30.686 28.738 0.048 0.000 1.332 148 Q HN -0.236 nan 8.270 nan 0.000 0.435 149 T N 1.404 115.997 114.554 0.064 0.000 2.851 149 T HA 0.625 4.975 4.350 -0.000 0.000 0.298 149 T C 0.233 174.782 174.700 -0.251 0.000 0.977 149 T CA 0.529 62.596 62.100 -0.055 0.000 1.126 149 T CB 0.748 69.641 68.868 0.041 0.000 0.916 149 T HN 0.834 nan 8.240 nan 0.000 0.529 150 G N 1.867 110.276 108.800 -0.652 0.000 2.339 150 G HA2 0.233 4.193 3.960 -0.000 0.000 0.275 150 G HA3 0.233 4.193 3.960 -0.000 0.000 0.275 150 G C -1.014 173.328 174.900 -0.931 0.000 1.323 150 G CA -0.971 43.572 45.100 -0.929 0.000 0.927 150 G HN 0.608 nan 8.290 nan 0.000 0.486 151 S N -0.012 115.380 115.700 -0.513 0.000 2.499 151 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 151 S C -1.156 173.245 174.600 -0.333 0.000 1.257 151 S CA 0.019 58.074 58.200 -0.241 0.000 1.050 151 S CB 0.469 63.638 63.200 -0.053 0.000 0.937 151 S HN 0.406 nan 8.310 nan 0.000 0.490 152 Y N 1.156 121.298 120.300 -0.264 0.000 2.364 152 Y HA 0.380 4.930 4.550 -0.000 0.000 0.340 152 Y C 0.619 176.316 175.900 -0.338 0.000 0.975 152 Y CA -0.709 57.172 58.100 -0.365 0.000 1.089 152 Y CB 1.787 39.954 38.460 -0.489 0.000 1.192 152 Y HN 0.414 nan 8.280 nan 0.000 0.454 153 T N 5.132 119.522 114.554 -0.273 0.000 2.809 153 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 153 T C -0.708 173.835 174.700 -0.261 0.000 1.015 153 T CA -0.605 61.394 62.100 -0.168 0.000 0.954 153 T CB -0.207 68.589 68.868 -0.119 0.000 0.950 153 T HN 0.216 nan 8.240 nan 0.000 0.450 154 F N 2.530 122.408 119.950 -0.119 0.000 2.389 154 F HA 0.559 5.086 4.527 -0.000 0.000 0.337 154 F C 1.208 176.905 175.800 -0.172 0.000 1.112 154 F CA -0.262 57.653 58.000 -0.141 0.000 1.192 154 F CB 1.135 40.005 39.000 -0.216 0.000 1.185 154 F HN 0.527 nan 8.300 nan 0.000 0.552 155 S N 1.300 117.017 115.700 0.029 0.000 2.579 155 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 155 S C -1.526 173.102 174.600 0.048 0.000 1.141 155 S CA -0.944 57.229 58.200 -0.045 0.000 0.843 155 S CB 1.563 64.770 63.200 0.013 0.000 1.122 155 S HN 0.225 nan 8.310 nan 0.000 0.468 156 F N 1.251 121.229 119.950 0.046 0.000 2.426 156 F HA 0.733 5.259 4.527 -0.000 0.000 0.348 156 F C 1.276 177.085 175.800 0.015 0.000 1.124 156 F CA -1.424 56.592 58.000 0.026 0.000 1.008 156 F CB 1.294 40.296 39.000 0.004 0.000 1.139 156 F HN 0.928 nan 8.300 nan 0.000 0.452 157 A N 2.034 124.973 122.820 0.198 0.000 1.933 157 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 157 A C 1.078 178.707 177.584 0.075 0.000 1.175 157 A CA 1.957 54.055 52.037 0.101 0.000 0.628 157 A CB -0.228 18.812 19.000 0.067 0.000 0.814 157 A HN 0.680 nan 8.150 nan 0.000 0.444 158 T N -3.053 111.542 114.554 0.068 0.000 2.739 158 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 158 T C -2.053 172.636 174.700 -0.019 0.000 1.389 158 T CA -0.181 61.934 62.100 0.025 0.000 1.001 158 T CB 1.472 70.337 68.868 -0.006 0.000 1.436 158 T HN 0.280 nan 8.240 nan 0.000 0.500 159 V N 3.054 122.939 119.914 -0.047 0.000 2.569 159 V HA 0.647 4.766 4.120 -0.000 0.000 0.301 159 V C -1.366 174.681 176.094 -0.079 0.000 1.044 159 V CA -0.695 61.539 62.300 -0.110 0.000 0.874 159 V CB 1.785 33.523 31.823 -0.141 0.000 1.002 159 V HN 0.893 nan 8.190 nan 0.000 0.424 160 D N 2.792 123.181 120.400 -0.019 0.000 2.479 160 D HA 0.347 4.987 4.640 -0.000 0.000 0.246 160 D C -0.048 176.282 176.300 0.051 0.000 1.336 160 D CA -0.223 53.774 54.000 -0.006 0.000 0.967 160 D CB 1.936 42.765 40.800 0.050 0.000 1.275 160 D HN 0.486 nan 8.370 nan 0.000 0.577 161 D N 1.165 121.438 120.400 -0.211 0.000 2.338 161 D HA 0.034 4.674 4.640 -0.000 0.000 0.224 161 D C -0.063 175.860 176.300 -0.627 0.000 0.967 161 D CA 0.388 54.132 54.000 -0.426 0.000 0.896 161 D CB 0.791 41.257 40.800 -0.556 0.000 1.028 161 D HN 0.239 nan 8.370 nan 0.000 0.493 162 S N -0.840 114.430 115.700 -0.716 0.000 2.536 162 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 162 S C -1.759 172.563 174.600 -0.463 0.000 1.134 162 S CA -0.464 57.358 58.200 -0.630 0.000 0.897 162 S CB 1.838 64.549 63.200 -0.815 0.000 1.094 162 S HN 0.214 nan 8.310 nan 0.000 0.473 163 A N 2.486 125.117 122.820 -0.315 0.000 2.605 163 A HA 0.786 5.106 4.320 -0.000 0.000 0.294 163 A C -1.499 176.022 177.584 -0.105 0.000 1.062 163 A CA -0.678 51.216 52.037 -0.239 0.000 0.682 163 A CB 0.846 19.611 19.000 -0.393 0.000 1.278 163 A HN 1.318 nan 8.150 nan 0.000 0.410 164 I N -1.076 119.433 120.570 -0.102 0.000 2.934 164 I HA 0.899 5.069 4.170 -0.000 0.000 0.306 164 I C -0.997 175.171 176.117 0.086 0.000 1.110 164 I CA -1.050 60.159 61.300 -0.151 0.000 1.019 164 I CB 1.997 39.530 38.000 -0.779 0.000 1.227 164 I HN 0.729 nan 8.210 nan 0.000 0.434 165 L N 2.832 124.060 121.223 0.009 0.000 2.410 165 L HA 0.808 5.148 4.340 -0.000 0.000 0.270 165 L C -1.077 175.753 176.870 -0.067 0.000 0.983 165 L CA 0.071 54.876 54.840 -0.060 0.000 0.822 165 L CB 1.917 43.817 42.059 -0.265 0.000 1.285 165 L HN 0.835 nan 8.230 nan 0.000 0.409 166 S N 3.045 118.711 115.700 -0.055 0.000 2.521 166 S HA 0.779 5.249 4.470 -0.000 0.000 0.295 166 S C -1.116 173.385 174.600 -0.165 0.000 1.098 166 S CA -0.524 57.655 58.200 -0.034 0.000 0.999 166 S CB 2.171 65.427 63.200 0.093 0.000 1.034 166 S HN 0.386 nan 8.310 nan 0.000 0.483 167 V N 1.817 121.621 119.914 -0.183 0.000 2.588 167 V HA 0.960 5.079 4.120 -0.000 0.000 0.304 167 V C 0.251 176.297 176.094 -0.080 0.000 1.042 167 V CA -0.120 62.060 62.300 -0.200 0.000 0.877 167 V CB 1.123 32.757 31.823 -0.315 0.000 0.996 167 V HN 1.254 nan 8.190 nan 0.000 0.425 168 G N 2.740 111.505 108.800 -0.058 0.000 2.528 168 G HA2 0.411 4.371 3.960 -0.000 0.000 0.681 168 G HA3 0.411 4.371 3.960 -0.000 0.000 0.681 168 G C -0.105 174.710 174.900 -0.141 0.000 1.340 168 G CA -0.449 44.649 45.100 -0.003 0.000 0.855 168 G HN 1.291 nan 8.290 nan 0.000 0.649 169 G N -0.383 108.342 108.800 -0.125 0.000 2.353 169 G HA2 0.536 4.496 3.960 -0.000 0.000 0.239 169 G HA3 0.536 4.496 3.960 -0.000 0.000 0.239 169 G C 1.187 176.031 174.900 -0.094 0.000 1.295 169 G CA 1.349 46.364 45.100 -0.142 0.000 0.884 169 G HN 2.121 nan 8.290 nan 0.000 0.537 170 S N 0.550 116.200 115.700 -0.084 0.000 3.127 170 S HA -0.213 4.256 4.470 -0.000 0.000 0.281 170 S C 1.231 175.799 174.600 -0.055 0.000 1.293 170 S CA 1.297 59.467 58.200 -0.049 0.000 1.156 170 S CB -1.586 61.592 63.200 -0.037 0.000 1.389 170 S HN 0.671 nan 8.310 nan 0.000 0.672 171 I N -0.616 119.909 120.570 -0.076 0.000 3.650 171 I HA 0.254 4.424 4.170 -0.000 0.000 0.261 171 I C 2.310 178.399 176.117 -0.047 0.000 1.154 171 I CA 0.684 61.946 61.300 -0.064 0.000 1.418 171 I CB -0.566 37.396 38.000 -0.062 0.000 1.539 171 I HN 0.257 nan 8.210 nan 0.000 0.449 172 A N 1.534 124.283 122.820 -0.118 0.000 1.854 172 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 172 A C 0.629 178.245 177.584 0.053 0.000 1.192 172 A CA 1.478 53.461 52.037 -0.090 0.000 0.611 172 A CB -0.268 18.561 19.000 -0.285 0.000 0.832 172 A HN 0.525 nan 8.150 nan 0.000 0.442 173 F N -4.046 115.887 119.950 -0.027 0.000 2.978 173 F HA 0.596 5.123 4.527 -0.000 0.000 0.324 173 F C -1.271 174.515 175.800 -0.024 0.000 1.157 173 F CA -1.540 56.443 58.000 -0.029 0.000 0.879 173 F CB 0.523 39.497 39.000 -0.043 0.000 1.364 173 F HN -0.163 nan 8.300 nan 0.000 0.465 174 E N 0.776 121.155 120.200 0.299 0.000 2.266 174 E HA 0.298 4.648 4.350 -0.000 0.000 0.277 174 E C -0.683 176.083 176.600 0.276 0.000 1.018 174 E CA -0.509 55.992 56.400 0.170 0.000 0.840 174 E CB 1.716 31.488 29.700 0.121 0.000 1.082 174 E HN 0.733 nan 8.360 nan 0.000 0.395 175 c N 1.088 119.783 118.600 0.160 0.000 2.563 175 c HA -0.084 4.486 4.570 -0.000 0.000 0.411 175 c C 1.360 175.589 174.090 0.232 0.000 1.386 175 c CA -0.234 56.233 56.329 0.229 0.000 1.703 175 c CB -1.234 41.336 42.510 0.099 0.000 2.596 175 c HN 0.928 nan 8.230 nan 0.000 0.605 176 c N 1.798 120.586 118.600 0.314 0.000 4.392 176 c HA -0.191 4.379 4.570 -0.000 0.000 0.280 176 c C 1.127 175.321 174.090 0.174 0.000 1.381 176 c CA 1.093 57.525 56.329 0.172 0.000 1.871 176 c CB -2.505 40.021 42.510 0.026 0.000 1.323 176 c HN 1.154 nan 8.230 nan 0.000 0.772 177 A N -1.072 121.889 122.820 0.236 0.000 2.806 177 A HA 0.402 4.721 4.320 -0.000 0.000 0.266 177 A C 1.038 178.607 177.584 -0.024 0.000 0.926 177 A CA 0.707 52.814 52.037 0.117 0.000 1.068 177 A CB -0.057 19.014 19.000 0.118 0.000 1.189 177 A HN 0.637 nan 8.150 nan 0.000 0.481 178 Q N 0.587 120.290 119.800 -0.162 0.000 2.181 178 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 178 Q C 1.006 176.718 176.000 -0.479 0.000 0.980 178 Q CA 2.112 57.453 55.803 -0.769 0.000 0.862 178 Q CB 0.036 28.503 28.738 -0.451 0.000 0.905 178 Q HN 0.805 nan 8.270 nan 0.000 0.429 179 E N -0.048 120.035 120.200 -0.195 0.000 2.489 179 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 179 E C 0.047 176.604 176.600 -0.071 0.000 1.057 179 E CA -0.247 56.084 56.400 -0.115 0.000 0.866 179 E CB 0.359 30.029 29.700 -0.051 0.000 0.916 179 E HN 0.310 nan 8.360 nan 0.000 0.500 180 Q N 1.352 121.110 119.800 -0.070 0.000 2.443 180 Q HA 0.169 4.509 4.340 -0.000 0.000 0.232 180 Q C -2.066 173.924 176.000 -0.016 0.000 1.026 180 Q CA -1.580 54.208 55.803 -0.025 0.000 0.924 180 Q CB -0.387 28.348 28.738 -0.004 0.000 1.256 180 Q HN 0.007 nan 8.270 nan 0.000 0.519 181 P HA 0.064 nan 4.420 nan 0.000 0.268 181 P C -2.331 174.959 177.300 -0.017 0.000 1.208 181 P CA -0.711 62.380 63.100 -0.014 0.000 0.777 181 P CB -0.454 31.231 31.700 -0.026 0.000 0.875 182 P HA 0.065 nan 4.420 nan 0.000 0.268 182 P C 0.076 177.369 177.300 -0.011 0.000 1.205 182 P CA 0.087 63.197 63.100 0.016 0.000 0.771 182 P CB 0.254 31.935 31.700 -0.032 0.000 0.858 183 I N -0.357 120.231 120.570 0.030 0.000 3.079 183 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 183 I C 1.210 177.274 176.117 -0.087 0.000 1.094 183 I CA -0.426 60.851 61.300 -0.038 0.000 1.295 183 I CB 0.334 38.338 38.000 0.006 0.000 1.443 183 I HN 0.332 nan 8.210 nan 0.000 0.607 184 T N -1.122 113.303 114.554 -0.215 0.000 3.086 184 T HA 0.077 4.426 4.350 -0.000 0.000 0.250 184 T C 0.890 175.551 174.700 -0.064 0.000 1.074 184 T CA 0.043 61.933 62.100 -0.350 0.000 0.988 184 T CB -0.433 68.073 68.868 -0.603 0.000 0.988 184 T HN 0.645 nan 8.240 nan 0.000 0.530 185 S N 2.721 118.390 115.700 -0.052 0.000 2.544 185 S HA 0.143 4.612 4.470 -0.000 0.000 0.290 185 S C 1.227 175.720 174.600 -0.178 0.000 1.276 185 S CA 0.272 58.418 58.200 -0.090 0.000 1.075 185 S CB 0.201 63.349 63.200 -0.087 0.000 0.849 185 S HN 0.647 nan 8.310 nan 0.000 0.494 186 T N 1.640 115.996 114.554 -0.331 0.000 3.214 186 T HA 0.215 4.565 4.350 -0.000 0.000 0.264 186 T C 0.313 174.398 174.700 -1.026 0.000 1.012 186 T CA -0.527 61.063 62.100 -0.851 0.000 0.901 186 T CB -0.456 68.161 68.868 -0.417 0.000 1.070 186 T HN 0.498 nan 8.240 nan 0.000 0.561 187 N N 1.796 120.158 118.700 -0.563 0.000 3.178 187 N HA 0.202 4.942 4.740 -0.000 0.000 0.300 187 N C -0.976 174.393 175.510 -0.235 0.000 1.242 187 N CA -1.073 51.784 53.050 -0.322 0.000 1.192 187 N CB -1.014 37.378 38.487 -0.159 0.000 1.463 187 N HN 0.270 nan 8.380 nan 0.000 0.539 188 F N -0.296 119.656 119.950 0.004 0.000 2.563 188 F HA 0.087 4.614 4.527 -0.000 0.000 0.363 188 F C 2.151 177.924 175.800 -0.045 0.000 1.123 188 F CA -0.211 57.779 58.000 -0.018 0.000 1.307 188 F CB 0.153 39.152 39.000 -0.001 0.000 1.115 188 F HN 0.136 nan 8.300 nan 0.000 0.592 189 T N 2.479 117.100 114.554 0.113 0.000 2.770 189 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 189 T C 0.766 175.448 174.700 -0.030 0.000 1.039 189 T CA 1.024 63.119 62.100 -0.008 0.000 1.142 189 T CB -0.113 68.680 68.868 -0.124 0.000 0.868 189 T HN 0.278 nan 8.240 nan 0.000 0.435 190 I N 2.083 122.608 120.570 -0.075 0.000 2.418 190 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 190 I C -0.627 175.468 176.117 -0.038 0.000 1.008 190 I CA -0.922 60.295 61.300 -0.138 0.000 1.104 190 I CB 1.527 39.239 38.000 -0.480 0.000 1.264 190 I HN -0.040 nan 8.210 nan 0.000 0.438 191 N N 5.231 123.946 118.700 0.025 0.000 2.500 191 N HA 0.277 5.017 4.740 -0.000 0.000 0.236 191 N C 0.332 175.846 175.510 0.008 0.000 1.022 191 N CA -0.237 52.814 53.050 0.001 0.000 0.935 191 N CB 1.507 40.077 38.487 0.139 0.000 1.147 191 N HN 0.828 nan 8.380 nan 0.000 0.512 192 G N 3.523 112.332 108.800 0.015 0.000 3.805 192 G HA2 0.207 4.167 3.960 -0.000 0.000 0.290 192 G HA3 0.207 4.167 3.960 -0.000 0.000 0.290 192 G C 0.523 175.361 174.900 -0.102 0.000 1.077 192 G CA -0.329 44.801 45.100 0.050 0.000 0.852 192 G HN 0.574 nan 8.290 nan 0.000 0.531 193 I N 1.116 121.598 120.570 -0.147 0.000 2.683 193 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 193 I C 0.746 176.735 176.117 -0.213 0.000 1.175 193 I CA -0.424 60.754 61.300 -0.204 0.000 1.429 193 I CB 0.895 38.803 38.000 -0.154 0.000 1.371 193 I HN -0.055 nan 8.210 nan 0.000 0.569 194 K N 9.661 129.863 120.400 -0.330 0.000 2.430 194 K HA 0.129 4.448 4.320 -0.000 0.000 0.280 194 K C -2.459 173.987 176.600 -0.257 0.000 1.063 194 K CA -1.006 55.089 56.287 -0.319 0.000 1.071 194 K CB 0.243 32.433 32.500 -0.517 0.000 0.899 194 K HN 0.120 nan 8.250 nan 0.000 0.473 195 P HA 0.015 nan 4.420 nan 0.000 0.269 195 P C 0.007 177.265 177.300 -0.070 0.000 1.215 195 P CA -0.220 62.835 63.100 -0.076 0.000 0.780 195 P CB 0.385 32.095 31.700 0.017 0.000 0.898 196 W N 1.125 122.454 121.300 0.048 0.000 2.358 196 W HA -0.177 4.483 4.660 -0.001 0.000 0.303 196 W C 2.565 179.107 176.519 0.038 0.000 1.208 196 W CA 2.237 59.612 57.345 0.049 0.000 1.274 196 W CB -1.729 27.755 29.460 0.040 0.000 1.138 196 W HN 0.391 nan 8.180 nan 0.000 0.515 197 D N -0.611 119.938 120.400 0.248 0.000 2.351 197 D HA 0.179 4.819 4.640 -0.000 0.000 0.216 197 D C 1.928 178.286 176.300 0.097 0.000 0.968 197 D CA 1.651 55.739 54.000 0.148 0.000 0.899 197 D CB -0.910 39.959 40.800 0.115 0.000 0.907 197 D HN 0.399 nan 8.370 nan 0.000 0.514 198 G N -0.776 108.071 108.800 0.077 0.000 2.195 198 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 198 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 198 G C 1.180 176.093 174.900 0.021 0.000 0.984 198 G CA 1.186 46.313 45.100 0.044 0.000 0.633 198 G HN 1.519 nan 8.290 nan 0.000 0.525 199 S N -0.696 115.020 115.700 0.026 0.000 2.536 199 S HA 0.871 5.341 4.470 -0.000 0.000 0.248 199 S C 0.734 175.331 174.600 -0.004 0.000 1.287 199 S CA 1.335 59.544 58.200 0.015 0.000 0.978 199 S CB 0.536 63.752 63.200 0.026 0.000 0.992 199 S HN 2.508 nan 8.310 nan 0.000 0.539 200 L N -1.762 119.461 121.223 -0.001 0.000 5.715 200 L HA 0.432 4.772 4.340 -0.000 0.000 0.233 200 L C -3.157 173.712 176.870 -0.002 0.000 1.177 200 L CA -1.047 53.788 54.840 -0.008 0.000 0.658 200 L CB -2.206 39.834 42.059 -0.031 0.000 1.385 200 L HN 0.925 nan 8.230 nan 0.000 0.122 201 P HA 0.903 nan 4.420 nan 0.000 0.287 201 P C -0.926 176.384 177.300 0.016 0.000 1.279 201 P CA -0.157 62.949 63.100 0.010 0.000 0.867 201 P CB 1.624 33.332 31.700 0.014 0.000 1.127 202 D N -0.260 120.149 120.400 0.015 0.000 2.506 202 D HA 0.149 4.789 4.640 -0.000 0.000 0.272 202 D C 0.277 176.597 176.300 0.034 0.000 1.214 202 D CA -0.188 53.827 54.000 0.024 0.000 1.067 202 D CB -0.036 40.772 40.800 0.014 0.000 1.117 202 D HN 0.315 nan 8.370 nan 0.000 0.578 203 N N 0.306 119.034 118.700 0.046 0.000 2.664 203 N HA -0.179 4.561 4.740 -0.000 0.000 0.296 203 N C -0.942 174.595 175.510 0.044 0.000 1.153 203 N CA 0.451 53.532 53.050 0.052 0.000 0.765 203 N CB -0.728 37.777 38.487 0.030 0.000 0.962 203 N HN 0.300 nan 8.380 nan 0.000 0.564 204 I N 0.377 120.987 120.570 0.068 0.000 2.566 204 I HA 0.441 4.611 4.170 -0.000 0.000 0.303 204 I C 1.081 177.182 176.117 -0.026 0.000 0.983 204 I CA -0.607 60.715 61.300 0.036 0.000 1.235 204 I CB 1.889 39.935 38.000 0.077 0.000 1.386 204 I HN 0.416 nan 8.210 nan 0.000 0.494 205 T N 0.794 115.318 114.554 -0.048 0.000 2.853 205 T HA 0.783 5.133 4.350 -0.000 0.000 0.311 205 T C -0.689 173.980 174.700 -0.051 0.000 1.307 205 T CA -0.814 61.249 62.100 -0.062 0.000 1.019 205 T CB 2.008 70.859 68.868 -0.028 0.000 1.264 205 T HN 1.015 nan 8.240 nan 0.000 0.497 206 G N 0.618 109.401 108.800 -0.027 0.000 2.766 206 G HA2 0.583 4.543 3.960 -0.000 0.000 0.297 206 G HA3 0.583 4.543 3.960 -0.000 0.000 0.297 206 G C -1.119 173.821 174.900 0.066 0.000 1.431 206 G CA -0.685 44.417 45.100 0.004 0.000 1.042 206 G HN 0.847 nan 8.290 nan 0.000 0.542 207 T N 0.456 115.044 114.554 0.057 0.000 2.855 207 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 207 T C -0.456 174.300 174.700 0.093 0.000 1.007 207 T CA -0.496 61.648 62.100 0.073 0.000 1.009 207 T CB 1.923 70.813 68.868 0.038 0.000 0.983 207 T HN 0.501 nan 8.240 nan 0.000 0.455 208 V N 2.610 122.593 119.914 0.116 0.000 2.686 208 V HA 0.346 4.465 4.120 -0.000 0.000 0.306 208 V C -1.310 174.834 176.094 0.083 0.000 1.065 208 V CA -1.133 61.222 62.300 0.091 0.000 0.894 208 V CB 1.903 33.751 31.823 0.041 0.000 1.004 208 V HN 0.876 nan 8.190 nan 0.000 0.424 209 Y N 5.212 125.504 120.300 -0.014 0.000 2.359 209 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 209 Y C 0.089 175.900 175.900 -0.148 0.000 1.058 209 Y CA 0.043 58.107 58.100 -0.059 0.000 1.244 209 Y CB 1.016 39.435 38.460 -0.067 0.000 1.187 209 Y HN 0.582 nan 8.280 nan 0.000 0.510 210 M N 6.096 125.419 119.600 -0.462 0.000 2.464 210 M HA 0.322 4.802 4.480 -0.000 0.000 0.308 210 M C -1.672 174.426 176.300 -0.337 0.000 1.127 210 M CA -0.759 54.287 55.300 -0.424 0.000 0.913 210 M CB 2.107 34.292 32.600 -0.692 0.000 1.689 210 M HN 0.501 nan 8.290 nan 0.000 0.445 211 Y N 0.931 121.411 120.300 0.300 0.000 2.326 211 Y HA 0.552 5.101 4.550 -0.000 0.000 0.337 211 Y C 0.695 176.861 175.900 0.444 0.000 1.023 211 Y CA -0.758 57.559 58.100 0.363 0.000 1.143 211 Y CB 1.087 39.746 38.460 0.333 0.000 1.183 211 Y HN 0.763 nan 8.280 nan 0.000 0.485 212 A N 2.399 125.453 122.820 0.391 0.000 2.565 212 A HA 0.369 4.688 4.320 -0.000 0.000 0.237 212 A C 1.447 179.148 177.584 0.195 0.000 1.053 212 A CA 0.939 53.127 52.037 0.252 0.000 0.755 212 A CB -0.900 18.201 19.000 0.168 0.000 0.980 212 A HN 1.529 nan 8.150 nan 0.000 0.506 213 G N 0.684 109.501 108.800 0.028 0.000 2.199 213 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 213 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 213 G C 0.022 174.693 174.900 -0.383 0.000 0.982 213 G CA 0.620 45.598 45.100 -0.203 0.000 0.632 213 G HN 0.836 nan 8.290 nan 0.000 0.529 214 Y N -0.344 119.945 120.300 -0.019 0.000 2.320 214 Y HA 0.634 5.184 4.550 -0.000 0.000 0.324 214 Y C 0.446 176.280 175.900 -0.110 0.000 1.190 214 Y CA -0.849 57.208 58.100 -0.071 0.000 1.215 214 Y CB 0.797 39.215 38.460 -0.070 0.000 1.221 214 Y HN 0.133 nan 8.280 nan 0.000 0.486 215 Y N 1.891 122.270 120.300 0.131 0.000 2.383 215 Y HA 0.257 4.807 4.550 -0.001 0.000 0.344 215 Y C -0.933 175.128 175.900 0.268 0.000 0.986 215 Y CA -0.632 57.622 58.100 0.256 0.000 1.175 215 Y CB 0.207 38.724 38.460 0.095 0.000 1.152 215 Y HN 0.460 nan 8.280 nan 0.000 0.511 216 Y N 5.081 125.678 120.300 0.495 0.000 2.353 216 Y HA 0.321 4.871 4.550 -0.000 0.000 0.340 216 Y C -2.105 173.912 175.900 0.195 0.000 0.972 216 Y CA -2.867 55.416 58.100 0.306 0.000 1.157 216 Y CB 0.876 39.472 38.460 0.226 0.000 1.157 216 Y HN 0.472 nan 8.280 nan 0.000 0.495 217 P HA -0.075 nan 4.420 nan 0.000 0.262 217 P C -1.012 176.079 177.300 -0.348 0.000 1.182 217 P CA 0.275 62.952 63.100 -0.706 0.000 0.761 217 P CB 0.526 31.338 31.700 -1.481 0.000 0.795 218 L N 3.917 125.048 121.223 -0.153 0.000 2.381 218 L HA 0.583 4.922 4.340 -0.000 0.000 0.274 218 L C -0.669 176.245 176.870 0.072 0.000 0.988 218 L CA -0.469 54.347 54.840 -0.040 0.000 0.824 218 L CB 1.585 43.675 42.059 0.052 0.000 1.263 218 L HN 0.138 nan 8.230 nan 0.000 0.410 219 K N 4.258 124.666 120.400 0.012 0.000 2.397 219 K HA 0.765 5.085 4.320 -0.000 0.000 0.253 219 K C -1.966 174.630 176.600 -0.007 0.000 0.932 219 K CA -0.673 55.653 56.287 0.065 0.000 0.795 219 K CB 1.994 34.586 32.500 0.154 0.000 1.159 219 K HN 0.491 nan 8.250 nan 0.000 0.424 220 V N 4.315 124.210 119.914 -0.032 0.000 2.448 220 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 220 V C -0.751 175.284 176.094 -0.100 0.000 1.025 220 V CA -0.871 61.414 62.300 -0.025 0.000 0.859 220 V CB 1.717 33.535 31.823 -0.009 0.000 0.988 220 V HN 0.541 nan 8.190 nan 0.000 0.431 221 V N 5.446 125.285 119.914 -0.125 0.000 2.448 221 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 221 V C -1.097 174.883 176.094 -0.189 0.000 1.025 221 V CA -0.727 61.405 62.300 -0.281 0.000 0.859 221 V CB 1.650 33.207 31.823 -0.443 0.000 0.988 221 V HN 0.802 nan 8.190 nan 0.000 0.431 222 Y N 3.423 123.538 120.300 -0.310 0.000 2.442 222 Y HA 0.746 5.295 4.550 -0.000 0.000 0.344 222 Y C -0.253 175.505 175.900 -0.235 0.000 0.976 222 Y CA -0.364 57.571 58.100 -0.276 0.000 1.040 222 Y CB 2.334 40.649 38.460 -0.243 0.000 1.228 222 Y HN 0.584 nan 8.280 nan 0.000 0.451 223 S N 4.621 119.530 115.700 -1.318 0.000 2.536 223 S HA 0.409 4.879 4.470 -0.000 0.000 0.287 223 S C -1.670 172.215 174.600 -1.191 0.000 1.101 223 S CA -0.894 56.671 58.200 -1.058 0.000 0.950 223 S CB 1.432 64.242 63.200 -0.650 0.000 1.056 223 S HN 0.687 nan 8.310 nan 0.000 0.481 224 N N 0.515 118.801 118.700 -0.690 0.000 2.284 224 N HA 0.683 5.422 4.740 -0.000 0.000 0.300 224 N C -0.003 175.423 175.510 -0.141 0.000 1.047 224 N CA -0.631 52.252 53.050 -0.279 0.000 0.821 224 N CB 1.747 40.230 38.487 -0.007 0.000 1.337 224 N HN 0.597 nan 8.380 nan 0.000 0.482 225 A N 2.031 124.888 122.820 0.062 0.000 2.108 225 A HA 0.423 4.743 4.320 -0.000 0.000 0.206 225 A C -0.049 177.601 177.584 0.110 0.000 1.212 225 A CA 0.224 52.363 52.037 0.171 0.000 0.843 225 A CB 0.370 19.514 19.000 0.240 0.000 0.902 225 A HN 0.445 nan 8.150 nan 0.000 0.477 226 V N -2.339 117.631 119.914 0.093 0.000 3.098 226 V HA 0.542 4.661 4.120 -0.000 0.000 0.294 226 V C 0.368 176.510 176.094 0.079 0.000 1.351 226 V CA 0.011 62.348 62.300 0.062 0.000 0.999 226 V CB 1.219 33.070 31.823 0.046 0.000 1.104 226 V HN 2.052 nan 8.190 nan 0.000 0.438 227 A N 4.939 127.776 122.820 0.029 0.000 5.382 227 A HA -0.235 4.085 4.320 -0.000 0.000 0.307 227 A C 0.254 177.835 177.584 -0.005 0.000 1.937 227 A CA 1.540 53.507 52.037 -0.117 0.000 0.715 227 A CB -1.696 17.212 19.000 -0.153 0.000 1.293 227 A HN 1.515 nan 8.150 nan 0.000 0.374 228 W N 0.408 121.735 121.300 0.045 0.000 2.158 228 W HA 0.443 5.103 4.660 -0.001 0.000 0.339 228 W C 0.799 177.419 176.519 0.169 0.000 1.294 228 W CA 0.885 58.262 57.345 0.053 0.000 1.231 228 W CB 0.268 29.706 29.460 -0.038 0.000 1.143 228 W HN 1.213 nan 8.180 nan 0.000 0.571 229 G N 1.296 110.373 108.800 0.462 0.000 2.609 229 G HA2 0.575 4.535 3.960 -0.000 0.000 0.308 229 G HA3 0.575 4.535 3.960 -0.000 0.000 0.308 229 G C -1.390 173.644 174.900 0.224 0.000 1.369 229 G CA -0.359 44.975 45.100 0.390 0.000 0.958 229 G HN 0.207 nan 8.290 nan 0.000 0.499 230 T N 1.447 116.079 114.554 0.131 0.000 2.991 230 T HA 0.511 4.860 4.350 -0.000 0.000 0.303 230 T C -1.169 173.462 174.700 -0.115 0.000 1.015 230 T CA -0.401 61.696 62.100 -0.005 0.000 1.007 230 T CB 1.708 70.587 68.868 0.020 0.000 1.034 230 T HN 0.486 nan 8.240 nan 0.000 0.446 231 L N 5.106 126.198 121.223 -0.219 0.000 2.549 231 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 231 L C -2.968 173.809 176.870 -0.154 0.000 1.109 231 L CA -1.397 53.264 54.840 -0.298 0.000 0.900 231 L CB 1.573 43.303 42.059 -0.549 0.000 1.119 231 L HN 0.287 nan 8.230 nan 0.000 0.471 232 P HA 0.443 nan 4.420 nan 0.000 0.291 232 P C -0.684 176.716 177.300 0.167 0.000 1.340 232 P CA 0.024 63.154 63.100 0.052 0.000 0.799 232 P CB 0.823 32.552 31.700 0.049 0.000 0.917 233 I N 2.628 123.327 120.570 0.214 0.000 2.359 233 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 233 I C 0.611 176.969 176.117 0.401 0.000 0.987 233 I CA -0.161 61.342 61.300 0.339 0.000 1.225 233 I CB 1.478 39.631 38.000 0.255 0.000 1.366 233 I HN 0.344 nan 8.210 nan 0.000 0.466 234 S N 5.109 121.024 115.700 0.359 0.000 2.661 234 S HA 0.801 5.271 4.470 -0.000 0.000 0.285 234 S C -1.103 173.616 174.600 0.198 0.000 1.138 234 S CA -0.816 57.549 58.200 0.275 0.000 0.855 234 S CB 2.433 65.688 63.200 0.091 0.000 1.136 234 S HN 0.411 nan 8.310 nan 0.000 0.484 235 V N 0.490 120.371 119.914 -0.054 0.000 2.733 235 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 235 V C -1.202 174.706 176.094 -0.311 0.000 1.084 235 V CA -0.488 61.617 62.300 -0.324 0.000 0.905 235 V CB 1.690 33.163 31.823 -0.584 0.000 1.010 235 V HN 1.079 nan 8.190 nan 0.000 0.424 236 E N 5.762 125.776 120.200 -0.309 0.000 2.174 236 E HA 0.503 4.853 4.350 -0.000 0.000 0.282 236 E C -0.919 175.460 176.600 -0.368 0.000 0.992 236 E CA -0.535 55.703 56.400 -0.270 0.000 0.803 236 E CB 1.178 30.753 29.700 -0.209 0.000 1.090 236 E HN 0.681 nan 8.360 nan 0.000 0.396 237 L N 5.333 126.335 121.223 -0.369 0.000 2.456 237 L HA 0.248 4.588 4.340 -0.000 0.000 0.257 237 L C -1.625 174.911 176.870 -0.557 0.000 1.162 237 L CA -1.927 52.575 54.840 -0.564 0.000 0.808 237 L CB 0.342 42.222 42.059 -0.298 0.000 1.136 237 L HN 0.493 nan 8.230 nan 0.000 0.466 238 P HA -0.182 nan 4.420 nan 0.000 0.217 238 P C 0.594 177.742 177.300 -0.254 0.000 1.148 238 P CA 1.175 64.006 63.100 -0.447 0.000 0.828 238 P CB 0.014 31.455 31.700 -0.431 0.000 0.783 239 D N -1.851 118.422 120.400 -0.212 0.000 2.363 239 D HA 0.036 4.675 4.640 -0.000 0.000 0.226 239 D C 1.439 177.668 176.300 -0.117 0.000 1.020 239 D CA 0.759 54.682 54.000 -0.128 0.000 0.892 239 D CB -1.065 39.684 40.800 -0.087 0.000 0.900 239 D HN 0.220 nan 8.370 nan 0.000 0.531 240 G N -0.097 108.613 108.800 -0.150 0.000 2.199 240 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 240 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 240 G C 0.544 175.375 174.900 -0.114 0.000 0.982 240 G CA 0.635 45.660 45.100 -0.125 0.000 0.632 240 G HN 0.826 nan 8.290 nan 0.000 0.529 241 T N -1.015 113.470 114.554 -0.115 0.000 2.868 241 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 241 T C 0.087 174.706 174.700 -0.134 0.000 1.028 241 T CA 0.584 62.624 62.100 -0.100 0.000 1.059 241 T CB 2.037 70.861 68.868 -0.073 0.000 0.991 241 T HN 0.350 nan 8.240 nan 0.000 0.531 242 T N 1.644 116.125 114.554 -0.122 0.000 2.829 242 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 242 T C -0.532 174.066 174.700 -0.171 0.000 0.999 242 T CA -0.632 61.378 62.100 -0.150 0.000 0.983 242 T CB 1.386 70.189 68.868 -0.109 0.000 0.968 242 T HN 0.605 nan 8.240 nan 0.000 0.446 243 V N 3.091 122.839 119.914 -0.277 0.000 2.398 243 V HA 0.564 4.683 4.120 -0.000 0.000 0.286 243 V C -0.053 175.833 176.094 -0.347 0.000 1.026 243 V CA -0.524 61.550 62.300 -0.377 0.000 0.868 243 V CB 1.690 33.086 31.823 -0.712 0.000 0.982 243 V HN 0.945 nan 8.190 nan 0.000 0.443 244 S N 3.255 118.848 115.700 -0.178 0.000 2.500 244 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 244 S C 0.102 174.760 174.600 0.097 0.000 1.092 244 S CA -0.558 57.642 58.200 -0.001 0.000 1.030 244 S CB 1.529 64.741 63.200 0.020 0.000 1.031 244 S HN 0.974 nan 8.310 nan 0.000 0.483 245 D N 1.592 122.174 120.400 0.303 0.000 4.137 245 D HA -0.215 4.425 4.640 -0.000 0.000 0.214 245 D C 0.199 176.746 176.300 0.411 0.000 1.236 245 D CA 1.727 55.913 54.000 0.311 0.000 2.360 245 D CB -0.815 40.078 40.800 0.155 0.000 1.205 245 D HN 0.585 nan 8.370 nan 0.000 0.406 246 N N 0.606 119.467 118.700 0.268 0.000 2.420 246 N HA 0.237 4.977 4.740 -0.000 0.000 0.249 246 N C -0.637 175.032 175.510 0.266 0.000 1.033 246 N CA -0.094 53.113 53.050 0.261 0.000 0.944 246 N CB -0.046 38.526 38.487 0.143 0.000 1.113 246 N HN 0.030 nan 8.380 nan 0.000 0.502 247 F N 0.935 120.975 119.950 0.150 0.000 2.668 247 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 247 F C 1.103 177.036 175.800 0.222 0.000 1.124 247 F CA -0.483 57.650 58.000 0.222 0.000 1.353 247 F CB -0.295 38.839 39.000 0.223 0.000 0.992 247 F HN 0.492 nan 8.300 nan 0.000 0.524 248 E N 0.057 120.408 120.200 0.251 0.000 2.452 248 E HA 0.271 4.620 4.350 -0.000 0.000 0.261 248 E C 1.394 178.017 176.600 0.038 0.000 0.987 248 E CA 1.058 57.516 56.400 0.097 0.000 0.926 248 E CB 0.291 30.035 29.700 0.072 0.000 0.934 248 E HN 0.557 nan 8.360 nan 0.000 0.452 249 G N 3.457 112.190 108.800 -0.111 0.000 2.225 249 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 249 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 249 G C 0.425 175.128 174.900 -0.329 0.000 0.988 249 G CA 0.553 45.544 45.100 -0.182 0.000 0.625 249 G HN 0.646 nan 8.290 nan 0.000 0.527 250 Y N -0.203 120.033 120.300 -0.107 0.000 2.483 250 Y HA 0.474 5.024 4.550 -0.001 0.000 0.258 250 Y C 1.331 177.135 175.900 -0.160 0.000 1.083 250 Y CA 0.472 58.461 58.100 -0.185 0.000 1.283 250 Y CB 0.955 39.294 38.460 -0.202 0.000 1.178 250 Y HN 0.616 nan 8.280 nan 0.000 0.515 251 V N -2.488 117.357 119.914 -0.115 0.000 2.604 251 V HA 0.660 4.780 4.120 -0.000 0.000 0.305 251 V C -1.442 174.380 176.094 -0.453 0.000 1.043 251 V CA -1.231 61.062 62.300 -0.011 0.000 0.888 251 V CB 1.378 33.308 31.823 0.179 0.000 0.995 251 V HN 0.047 nan 8.190 nan 0.000 0.429 252 Y N 1.077 121.533 120.300 0.260 0.000 2.588 252 Y HA 0.787 5.337 4.550 -0.000 0.000 0.343 252 Y C 0.321 176.320 175.900 0.165 0.000 1.065 252 Y CA -0.681 57.494 58.100 0.126 0.000 1.038 252 Y CB 2.689 41.186 38.460 0.062 0.000 1.297 252 Y HN 0.763 nan 8.280 nan 0.000 0.467 253 S N 1.120 116.887 115.700 0.112 0.000 2.566 253 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 253 S C -1.681 172.794 174.600 -0.208 0.000 1.083 253 S CA -0.755 57.516 58.200 0.118 0.000 0.978 253 S CB 1.048 64.283 63.200 0.058 0.000 1.073 253 S HN 0.395 nan 8.310 nan 0.000 0.491 254 F N 0.970 121.016 119.950 0.161 0.000 2.561 254 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 254 F C -0.007 175.825 175.800 0.053 0.000 1.126 254 F CA -0.998 57.019 58.000 0.028 0.000 0.918 254 F CB 1.311 40.242 39.000 -0.115 0.000 1.199 254 F HN 0.365 nan 8.300 nan 0.000 0.444 255 D N 2.072 122.584 120.400 0.186 0.000 2.449 255 D HA 0.012 4.652 4.640 -0.000 0.000 0.236 255 D C -0.343 176.027 176.300 0.117 0.000 1.149 255 D CA 0.270 54.337 54.000 0.112 0.000 0.878 255 D CB 0.585 41.427 40.800 0.070 0.000 1.198 255 D HN 0.379 nan 8.370 nan 0.000 0.446 256 D N 0.884 121.329 120.400 0.074 0.000 2.525 256 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 256 D C -0.061 176.267 176.300 0.046 0.000 1.137 256 D CA 0.713 54.749 54.000 0.061 0.000 0.868 256 D CB 0.398 41.218 40.800 0.033 0.000 1.180 256 D HN 0.181 nan 8.370 nan 0.000 0.465 257 D N 2.431 122.853 120.400 0.037 0.000 2.364 257 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 257 D C 0.814 177.121 176.300 0.013 0.000 1.282 257 D CA -0.427 53.581 54.000 0.014 0.000 0.927 257 D CB 0.211 41.007 40.800 -0.007 0.000 1.267 257 D HN 0.188 nan 8.370 nan 0.000 0.531 258 L N 0.736 121.970 121.223 0.018 0.000 2.456 258 L HA -0.005 4.334 4.340 -0.000 0.000 0.224 258 L C 1.368 178.243 176.870 0.008 0.000 1.148 258 L CA 0.617 55.467 54.840 0.017 0.000 0.825 258 L CB -0.105 41.965 42.059 0.017 0.000 0.937 258 L HN 0.170 nan 8.230 nan 0.000 0.450 259 S N -1.249 114.453 115.700 0.003 0.000 2.577 259 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 259 S C 0.784 175.380 174.600 -0.007 0.000 0.962 259 S CA -0.111 58.089 58.200 -0.001 0.000 0.921 259 S CB 0.000 63.200 63.200 -0.000 0.000 0.789 259 S HN 0.348 nan 8.310 nan 0.000 0.497 260 Q N 1.543 121.335 119.800 -0.013 0.000 2.423 260 Q HA 0.270 4.609 4.340 -0.000 0.000 0.235 260 Q C 0.381 176.369 176.000 -0.019 0.000 1.100 260 Q CA -0.220 55.568 55.803 -0.025 0.000 0.908 260 Q CB 0.302 29.010 28.738 -0.050 0.000 1.312 260 Q HN 0.186 nan 8.270 nan 0.000 0.497 261 S N 3.025 118.718 115.700 -0.012 0.000 2.368 261 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 261 S C 1.203 175.800 174.600 -0.005 0.000 1.030 261 S CA 1.611 59.807 58.200 -0.006 0.000 0.999 261 S CB -0.080 63.119 63.200 -0.003 0.000 0.844 261 S HN 0.827 nan 8.310 nan 0.000 0.459 262 N N 0.688 119.384 118.700 -0.007 0.000 2.362 262 N HA 0.059 4.799 4.740 -0.000 0.000 0.204 262 N C 1.065 176.565 175.510 -0.018 0.000 1.166 262 N CA 0.015 53.066 53.050 0.001 0.000 0.831 262 N CB -1.159 37.339 38.487 0.018 0.000 1.008 262 N HN 0.347 nan 8.380 nan 0.000 0.472 263 c N -0.076 118.504 118.600 -0.033 0.000 2.432 263 c HA 0.103 4.673 4.570 -0.000 0.000 0.280 263 c C 0.591 174.651 174.090 -0.049 0.000 1.353 263 c CA 0.630 56.923 56.329 -0.060 0.000 1.766 263 c CB -1.353 41.121 42.510 -0.060 0.000 1.924 263 c HN 0.434 nan 8.230 nan 0.000 0.509 264 T N 3.156 117.692 114.554 -0.030 0.000 2.806 264 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 264 T C -0.292 174.373 174.700 -0.058 0.000 0.966 264 T CA 0.150 62.229 62.100 -0.035 0.000 1.060 264 T CB 0.773 69.630 68.868 -0.018 0.000 0.927 264 T HN 0.103 nan 8.240 nan 0.000 0.485 265 I N 6.840 127.349 120.570 -0.101 0.000 2.412 265 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 265 I C -1.503 174.531 176.117 -0.140 0.000 1.063 265 I CA -3.090 58.117 61.300 -0.155 0.000 1.193 265 I CB 1.014 38.839 38.000 -0.290 0.000 1.370 265 I HN 0.371 nan 8.210 nan 0.000 0.479 266 P HA -0.086 nan 4.420 nan 0.000 0.220 266 P C 0.269 177.523 177.300 -0.077 0.000 1.148 266 P CA 1.217 64.279 63.100 -0.064 0.000 0.803 266 P CB 0.733 32.412 31.700 -0.035 0.000 0.782 267 D N -1.209 119.128 120.400 -0.104 0.000 2.330 267 D HA 0.210 4.849 4.640 -0.000 0.000 0.249 267 D C -2.233 173.921 176.300 -0.244 0.000 1.306 267 D CA -2.153 51.768 54.000 -0.131 0.000 0.956 267 D CB 0.956 41.705 40.800 -0.086 0.000 1.261 267 D HN -0.179 nan 8.370 nan 0.000 0.544 268 P HA -0.117 nan 4.420 nan 0.000 0.221 268 P C 1.346 178.160 177.300 -0.810 0.000 1.145 268 P CA 0.892 63.529 63.100 -0.773 0.000 0.795 268 P CB 0.231 31.395 31.700 -0.893 0.000 0.775 269 S N -0.599 114.619 115.700 -0.803 0.000 2.474 269 S HA -0.095 4.374 4.470 -0.000 0.000 0.235 269 S C 1.558 175.965 174.600 -0.322 0.000 0.997 269 S CA 0.967 58.708 58.200 -0.766 0.000 0.949 269 S CB -1.221 61.720 63.200 -0.432 0.000 0.766 269 S HN 0.366 nan 8.310 nan 0.000 0.517 270 I N -2.560 117.887 120.570 -0.206 0.000 4.338 270 I HA 0.479 4.648 4.170 -0.000 0.000 0.329 270 I C 0.674 176.767 176.117 -0.040 0.000 1.378 270 I CA -0.810 60.433 61.300 -0.096 0.000 1.170 270 I CB -0.407 37.549 38.000 -0.073 0.000 1.206 270 I HN 0.125 nan 8.210 nan 0.000 0.432 271 H N 0.000 118.999 119.070 -0.119 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 271 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 271 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496